Book Description
Graduate-level text explains modern in-depth approaches to the calculation of the electronic structure and properties of molecules. Hartree-Fock approximation, electron pair approximation, much more. Largely self-contained, only prerequisite is solid course in physical chemistry. Over 150 exercises. 1989 edition.
Customer Reviews:
A good book.......2007-06-09
This book is wonderful for people (like me) who had no clear idea about equations behind Hartree Fock or CCSD methods. The book is well detailed and illustrated by simple (rather simple) examples. I did the major part of exercices and I did not find a lot of mistakes: some differencies in numerical calculations sometimes. However, the problem is that some exercises are long enough to solve and this tends to stop the reader during his reading. A second point is that the Hartree Fock method is fully explained but other methods and in particular those developped in the last chapters are less detailed. Obviously this is an introduction to quantum chemistry but ... Anyway I think this book deserves its 4 stars and even more (4.5 stars). Although this book is a little old now (10 year old) it remains one of the best introduction to modern quantum chemistry and provides the reader with a general picture of problems that arise in this chemical physics field of research. This book also provides the reader with a number of references to enable further readings which is noticeable.
The Best Book about Hartree-Fock Theory.......2007-06-08
This is so far the best book written about Hartree-Fock Theory. It provides all the mathematical background of vectors, matrices and operators, necessary for the development of the theory. Then it presents the theory in a very satifactory (detailed) way. If you want to learn the Hartree-Fock theory, to the level that allows you to understand what the standard computational quantum chemical packages do, then you shoud read this book.
Excellent for quantum chemistry.......2007-05-20
This book was an excellent find for quantum chemistry. It briefly mentions the schroedinger equation and the math required for it and the rest of the book is dedicated to developing techniques and formalism in many electron systems. Purely physical and application oriented work. As mentioned in the preface, exercises are essential, the book without them appears to be a smooth reader, but it quiet isn't and there are high chances that you'll lose track if you don't solve side by side (happened with me!) So in short, if you are looking for deep philosophical insights and things like that, you might get disappointed. But excellent for application based quantum chemists.
Regards
Purushottam
A pleasure to read.......2007-03-10
An excellent introduction to the subject. For those a bit rusty on the math, the review of linear algebra and matrix algebra is quick but touches all main points, showing the authors' good grasp of the subject. One can compare this book to "Computational Chemistry" by Errol Lewars, which provides an overview of the various methods: Molecular Mechanics, Ab Initio, Semiempirical, and density functional theory. "Modern Quantum Chemistry" chooses to concentrate on Ab Initio methods, particularly Hartree-Fock, which it treats in detail and supplements with more sophisticated methods. The formalism is somewhat more in-depth than in Lewar's book.
One can obtain an overview of quantum chemistry by first reading Lewar's "Computational Chemistry" and then probe the subject in more detail with "Modern Quantum Chemistry".
Good delivering!.......2007-01-05
the item was in very good condition, the shipping was very fast and the wrapping was very good!
Book Description
This widely adopted undergraduate-level text applies quantum mechanics to a broad range of chemical and physical problems, covering such subjects as wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle and the structure of simple and complex molecules. With numerous tables and figures.
Customer Reviews:
Kind of a disappointment.......2007-05-20
This was the fourth qm book I read. I was expecting it to help me make the transition from quantum mechanics to quantum chemistry, but it didn't quiet succeed in doing so. As for QM there exist better books than this (eg Sakurai) and for QChem, I found Szabo's book to be much more better (with less of fundamentals and directly going towards applications)
Regards
Purushottam
Philosophy: By Socrates, Quantum Chemistry: By Linus Pauling.......2004-06-29
How would an "Introduction to Philosophy" by Socrates or a "Basics of the Piano" by Mozart sound like? This is something similar. Linus Pauling, the unprecedented pioneer of the application of Quantum Mechanics to Chemistry, had written this book in the 1930s as perhaps the first introduction to QM for Chemists, supported by his colleague, E Bright Wilson, a brilliant chemist in his own right. A generation of Chemists grew up learning from this book, and its content is as relevant and articulate today as it was then. Hundreds of Quantum Chemistry books, some of which are excellent, have been written in the times since it was first published. But this book still retains an incomparable flavour that brings out the fundamental nature of QM and Chemical Bonding. I have to admit that I found this book slightly difficult, because Pauling and Wilson, although being extremely lucid, never compromise on the Math. But gradually I learnt that this is the kind of book which belongs in the same category of, say, Ernest Eliel's stereochemistry book. That means that every moment you spent on it will be worth it, even if it takes you a very long time to go through it. This is one of those books where every word is carefully thought and then stated, making the journey difficult at places, but always rewarding. And why not. It is hard to imagine anyone else writing with so much confidence on the topic. So it is important not to gloss over this book quickly and then discard it as being dry, but persist in reading it and get insight out of it. The book opens with a discussion of Lagrangian mechanics and discusses some simple examples of its applications. It then moves on to the basic principles of QM, and comes to the Hydrogen molecule, which was the pinnacle of succcess for the Physicists. I think that this book has the best discussion of the H molecule ever written. I have seen other excellent Quantum Chemistry books giving a reference to this work whenever they discuss the H molecule. Moreover, I believe that a thorough understanding of the H molecule is of paramount importance for understanding any further application of QM to Chemistry. Discussion of this molecule opens the door to understanding orbitals, spherical harmonics, angular momentum and all the important concepts in theoretical Chemistry. So the book will score top points for this alone. Later on there are excellent discussions of the Variational Method, Perturbation theory and finally the various important approximations like Hartree-Fock theory and the structure of molecules. The appendices deal with detailed discussions of derivation and some mathematical topics. All in all, a clear and extremely lucid presentation, well worth every moment you can spend on it, by one of the greatest scientists of all time.
Oldie but goodie.......2003-09-12
This is a great, simple presentation of the Schroedinger viewpoint. There is no Dirac representation and no matrix mechanics. However, there is much to be liked about this book and it is a pleasure to read. Those who are baffled completely by quantum mechanics will find this an enlightening introduction and a simple understandable place to start. This is another one of those lesser known gems.
Simple with everything.......2002-12-19
If you are an undergraduate and you want everything you need, this is the book. The lack of matrix mechanics makes this book unsuitable for serious graduate students, though. I think it would actually be best for 1st or 2nd year serious undergraduate chemists who are well acquainted with differential equations.
Richly historical account of molecular quantum mechanics.......2002-06-12
In many ways, this is still my favourite quantum mechanics text. Why? Because the text is completely grounded in the quantum mechanics of atoms and molecules.
Historically, Linus Pauling spent his post-doc working throughout Europe where he absorbed the, then, new theory of quantum mechanics. However, the physicists that he learnt q.m. from only analysed the physics of, relatively simple, atomic systems. It would require someone with an immense breadth of knowledge in chemistry to make quantum mechanics come alive for molecules. This was Linus Pauling. Pauling first applied q.m. to such diverse topics as: the chemical bond, resonance energy, electronegativity, crystal structure of molecules and hydrogen bonds.
And it shows. The uniqueness of this q.m. textbook is that it gives immensely detailed references to the different ways the early physicists/chemists attacked the q.m. of bonds in molecules. Many different ansatz's and approximations to pertubation problems are given. And Pauling should know, for he was right in the thick of it. The historical value of these references alone is worth the price of this book. It's a real shame that most modern books leave these out, because a discussion of these approximations methods give a lot of insight to q.m. in molecules.
In contrast, I find modern textbooks on physical chemistry to be often lacking in deep physical insight. However, textbooks written by physicists run into all sorts of esoteric directions like quantum entanglement and the uncertainty principle and as a previous reviewer noted, Pauling's books says nothing about scattering and hardly anything on spin. This is probably because chemists aren't interested in what happens to particles in beams or Stern-Gerlach experiments. They are more interested in ionisation energy, enthalpies and bond energies.
Nevertheless, for out-and-out modern-day quantum physicists, Pauling's explanation of aspects of quantum mechanics will seem quaint, overly pictorial and concrete, e.g. discussion of *actual* orbits. And it is. However, for chemists and even atomic physicists, pondering such esoteric questions clouds the immense power of quantum mechanics in explaining the detailed properties of atoms and molecules.
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Chemical Topology: Introduction and Fundamentals (Mathematical Chemistry, Volume 5)
Danail Bonchev
Manufacturer: Taylor & Francis
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ASIN: 9056991744 |
Book Description
Topology is becoming increasingly important in chemistry because of its rapidly growing number of applications. Here, its many uses are reviewed and the authors anticipate what future developments might bring. This work shows how significant new insights can be gained by representing molecular species as topological structures known as topographs. The text explores carbon structures, establishing how the stability of fullerene species can be accounted for and also predicting which fullerenes will be most stable. It is pointed out that molecular topology, rather than molecular geometry, characterizes molecular shape and various tools for shape characterization are described. Several of the fascinating ideas that arise from regarding topology as a unifying principle in chemical bonding theory are discussed, and in particular, the novel concept of the molecular topoid is shown to have numerous uses. The topological description of polymers is examined and the reader is gently guided through the realms o
Book Description
Quantum Theory is the most revolutionary discovery in physics since Newton. This book gives a lucid, exciting, and accessible account of the surprising and counterintuitive ideas that shape our understanding of the sub-atomic world. It does not disguise the problems of interpretation that still remain unsettled 75 years after the initial discoveries. The main text makes no use of equations, but there is a Mathematical Appendix for those desiring stronger fare. Uncertainty, probabilistic physics, complementarity, the problematic character of measurement, and decoherence are among the many topics discussed.
Customer Reviews:
Not as introductory as it could be.......2007-05-07
In an introduction to a topic, one expects lots of figures to explain just about every topic. This book, and indeed the entire series, generally has rather few figures. The series also, generally, focuses on the historical development of the topic and not necessarily on the current understanding of the topic. Therefore, the series sacrifices a better explanation of our current understanding to explain who thought what and when. Nonetheless, this book serves adequately in the capacity of a "very short introduction."
Not short enough.......2004-06-25
I'm thoroughly unimpressed by Rev. Polkinghorne's account of quantum physics. Even though he is technically competent, Polkinghorne seems to get every major interpretation wrong. For example, he thinks Bohr in error to consider free will and determinism complementary. But Bohr's colleague and Nobel Laureate Max Born did say that Bohr's complementarity applies precisely to this situation.
Right on page 1 Polkinghorne shows his tendency to misunderstand. Speaking of Laplace's conjecture, the physicist-turned-Anglican priest writes "In fact, this rather chilling mechanistic claim always had a strong suspicion of hubris about it. For one thing, human beings do not experience themselves as being clockwork automata...."
This is like accusing someone of arrogrance because he said "If I were the president of the United States I would eliminate poverty..." He did say "If," didn't he? Laplace always said this prediction of the future is only possible in principle, but impossible in practice. In fact, in making his "thought experiment" - not a factual "claim," as Polkinghorne thinks - he made two assumptions which he knew to be UNTRUE. First, that such an ideal intelligence exists. (When Napoleon asked him about the Creator after reading his theory of the solar system, Laplace gave this magnificent reply: "Sire, I have no need for that hypothesis.") And second, that this intelligence can analyse absolutely all data at once.
As for what humans "experience," the fact is that not even a frog feels like a clockwork automatum. But what we feel is irrelevant if our belief in free will is due to the unpredictability of our volition, and this unpredictability is due in to deterministic chaos, which leaves no room for free will at all, no matter how irregular we might feel. In fact, no machine can perfectly understand another machine of exactly the same level of complexity, even without chaos added to the difficulty. A machine may be able to understand another of lower level of complexity. The same goes for humans: We may always have difficult understanding ourselves although we may eventually understand simpler organisms. We humans have enough trouble understanding the nervous system of something as simple as a dog. What Polkinghorne should have asked is: What would be the effect of quantum mechanics on this "thought experiment" of Laplace? An honest answer would be: None. Indeed, Laplace did not need chaos or quantum uncertainty to know that his conjecture is no more than just a thought experiment, though a very worthwhile and instructive one.
Polkinghorne puts down other physicists (and auto mechanics in general) by saying "The average quantum mechanic is no more philosophical than the average auto mechanic." Born, however, said that theoretical physics IS actually philosophy. Bohr always said that there are important epistemological lessons to be drawn from the world of physics, especially elementary particle physics. It's as though Polkinghorne has been asleep through all the major developments of the past century. On the few occasions he is awake, he misunderstands and misrepresents. Polkinghorne himself may be no more philosophical than an auto mechanic (maybe even less so), but don't drag people like Schroedinger, Bohr, Born, Pauli, Heisenberg, Wheeler, Bell and Weinberg through the mud with such silly statements.
As best as can be expected, I guess.......2002-12-13
This book does its best, but in the end suffers from something that I think is inherent in the material itself. I did learn a little more about quantum theory from this book, but not much more than I already knew to begin with. And this book didn't really make many of the main concepts any clearer. I don't think is the author's fault, I think it's almost impossible to try to explain these things. Most of the problem, (and similar statements go for cosmology, cryptography, etc.) is that it's almost impossible to explain concepts whose fundamental expression is mathematical language without using mathematics. What inevitably results is some kind of vague, touchy-feely idea of what's meant, but little understanding. And I say this as a mathematician.
To give just one example, at one point in the book, the author talks about "probability amplitudes", for several pages. The only problem is, he never says what this term is supposed to mean, but he does mention that complex numbers are involved, and other facts. The result after this happens several times is that the reader starts to read entire paragraphs consisting of terminology that's never been defined clearly. The word "operator" is the best example here. It's fine to talk ABOUT operators in indirect, oblique language, but really you don't have a true understanding of what that word means unless you know its precise mathematical definition, or unless you have a clear understanding of the notion of vector space (axiomatically, not "stuff you can add together"). I didn't have this kind of problem with most of the mathematical terminology, because I know it, but the problem comes with the physics -- the physics concepts are essentially mathematical, and trying to explain them without using mathematics is like trying to understand Shakespeare without being able to read English -- you can always give a vague, hazy account, but not much more.
The book is well-written (aside from an overly-biased presentation of the philosophical aspects), but I think it tries to have its cake and eat it too. It says it's free of mathematics, but this isn't really the case. The whole text is fully of talk about operators, vectors, vector spaces, equations, probability theory, and so on. It's the _symbolism_, not the math, that's missing (except for the appendix, which thoroughly confused me, mainly because terms were introduced without precise definition, and the notation was the physicist's notation, not mathematician's notation...)
This book was confusing to me, but the reason was because it had too LITTLE math, not too much.
Very short, but not all that lucid.......2002-12-05
This is a short book, and that is its only advantage, unfortunately.
Granted, that the author is eminent in this field and was himself a student of the great Paul Dirac. However, this book does not sit easily in a series designed to make a subject approachable to the novice. It has far too much esoteric maths than is good for a book of this genre. An ever stronger criticism is the fact that instead of keeping to basic physics ideas such as the double slit experiment (which this book does well!) and then developing the ideas of atomic structure, and the uncertainty principle, it dwells on things like operators and such like.
If you want a good introduction to Quantum Theory, look no further than the books by George Gamow's "The New World of Mr Tompkins" or "Mr Tomkins in paperback", or, "Uncle Albert and the Quantum Quest".
Profound, Concise, Scholarly, Accessible and "Real".......2002-09-27
There are few things more beautiful to me than a profound, concise, respectable and rigorous small book. The gift of knowledge and time such a book provides matches is profound. "Quantum Theory, A Very Short Introduction" achieves this beauty nicely.
Looking at the small book, and my current desire to understand the essence of the mystery of Quantum physics, I had a strange desire starting the book- I wanted it to hurt a little bit. That is to say, I wanted it to be challenging enough to reach a profound depth and truth that matched my desire to know. And I wanted it to be real- not a fanciful tour of "cool stuff" but a book so steeped in knowledge that it exposes the diamond at the center of this leviathan. I wanted to be challenged, and maybe read a page two or three times to capture the occasional key point. I wanted a book by an author so knowledgeable that he would be brave enough to tackle this goal in a 100 page book. In other words, I wanted the truth, I wanted it quickly, and, as a result, I expected to sweat. I wasn't disappointed.
This book is part of an Oxford University Press series of "Very Short Introductions". The format of the books in this series is about 100 pages, in a small paperback size. The text is fairly small, with small margins, with maybe 300 words per page. That makes each books about 30 000 words, plus of minus 25% for pictures, paragraph size and so on. And the books are written by experts with a professional level of rigor. The are a very short, deep, and real introductions. They make you sweat a little.
My dream is to read the other hundred or so publications in the series. Probably not all of them, but a significant number. I'm at about six so far.
Book Description
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists.
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.
The following concepts are illustrated and their possibilities and limitations are given:
- potential energy surfaces;
- simple and extended Hückel methods;
- ab initio, AM1 and related semiempirical methods;
- density functional theory (DFT).
Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Customer Reviews:
Very good first intro to computational chemistry.......2004-08-28
The only other book I can compare this to is Cramer's, and this one is better suited to a first introduction into computatioal chemistry. I have taken one graduate quantum chemistry course, and this was more than enough background for understanding this book. This is the only text I know of (I asked my comp chem prof if he knew of any others) that walks through a Hartree Fock calculation step by step using an example. There are some mistakes in the formulas, but they are quite minor. All in all, I would recommend this book to anybody interested in beginning to learn about computational chemistry.
Rough reading.......2004-05-12
Maybe there just isn't any way into the basics of modern computational chemistry.
Lewars introduces the easy parts in a clear enough way. Potential energy surfaces make sense. Molecular mechanics has a good, intuitive feel - it's the springs-and-balls model, elaborated to include plane and dihedral angles, representing force fields derived from other sources.
After that (i.e., after p. 80), it's quantum mechanics for a few hundred pages. The premise is that the layout of electrons across a molecule determines its chemistry, and that the wave function tells where the electrons will be. Since the wave equations can't be solved exactly for anything with two or more electrons (!), it's actually approximations to quantum. That leads to two levels of opacity: quantum itself, and all the facts that were scraped off in the approximation process. At this point, the chice is binary: become fluent in quantum, or move on. There are a few nuggets to be had for the non-fluent, including some of the techniques for solving these horrendous integrals. Mostly, though, I moved on.
After the "ab initio" quantum mechanical methods, Lewars presents the semi-empirical models. These deal with simplified models of wave functions. Unlike ab initio methods, which stand on almost purely theoretical models, semi-empirical methods are informed by experimental data. They are based on the electron wave functions, as are the ab initio methods, but use approximations calibrated by experimental results. The book's final section presents density functional theory (DFT), another technique for estimating where the electrons will be.
This book demands a lot of the reader, more than I came in with or had time to develop. I was able to use it to get a working vocabulary of the major kinds of computations, the general categories of approach to modeling, and a rough idea of the techniques and complexities involved. I need a little more information than that, but not the immediate leap into the deep end presented here.
I look forward to a review by someone more knowledgeable. For now, my only real criticism of this book is lack of glossary. Initialisms and acronyms abound. It would have made the going a lot easier if the book had one place where I could refresh my memory on the dozens or hundreds of abbreviations.
Customer Reviews:
One of the Masterpiece.......2003-08-24
This book is one of the Masterpiece in Chemistry.
You simply can not rate this book in stars values. It is one of the EPIC in Chemistry.
I should say it is a bible or Bhagavad-Gita for chemists,
An all time classic.......2001-05-13
"It is better to foresee, even without certainty, than not to foresee at all", writes Linus Pauling in the preface of this book, which has become a bible for chemists.When I first read this book, I thought that it was unnecessarily detailed.But then, as I patiently went through the chapters, I realised that Pauling has truly "foreseen with certainty" in his career and discoveries, which is slowly but surely revealed in this book.I would recommend this book to anyone who is interested in how a few simple scientific ideas lead to the explanation of literally hundreds of phenomena.In this book, the two times Nobel Prize winner has beautifully demonstrated how his classic 'Valence Bond Theory' can be applied to explain the bewildering array of atoms, molecules and crystals around us.In each chapter, the author introduces certain classic principles like resonance, electronegativity,partial ionic character of bonds, partial double bond character, and hybridization.These concepts are today the cornerstone of the description of thousands of simple molecules. It should be noted that the valence bond approach has its drawbacks, which Pauling does not discuss.It is also true that the Molecular Orbital Theory has replaced his theory in making quantitative calculations.However, Pauling's masterly style of writing and the insights which almost each and every page of this book give the reader, are unparalleled.Even though the book would perhaps not prove useful as a modern chemistry book, I think it should be read by each and every chemist and chemistry student as the ultimate example of simplicity,variety and beauty.It is one of the finest examples of how one extraordinary scientist tries to explain diverse chemical phenomena with a few simple ideas.
Average customer rating:
- Best in its field
- Pretty good reference and quick read
- Great for beginners
- Exam tomorrow, and still in confusion with group theory...?
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Molecular Symmetry and Group Theory : A Programmed Introduction to Chemical Applications, 2nd Edition
Alan Vincent
Manufacturer: Wiley
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Inorganic Chemistry
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Inorganic Chemistry (2nd Edition)
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Molecular Symmetry and Group Theory
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Chemical Applications of Group Theory, 3rd Edition
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Group Theory and Chemistry
ASIN: 0471489395 |
Book Description
This substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp.
Written in a clear, concise manner, the author introduces a series of programmes that help students learn at their own pace and enable to them understand the subject fully. Readers are taken through a series of carefully constructed exercises, designed to simplify the mathematics and give them a full understanding of how this relates to the chemistry.
This second edition contains a new chapter on the projection operator method. This is used to calculate the form of the normal modes of vibration of a molecule and the normalised wave functions of hybrid orbitals or molecular orbitals.
The features of this book include:
- A concise, gentle introduction to symmetry and group theory
- Takes a programmed learning approach
- New material on projection operators, and the calcultaion of normal modes of vibration and normalised wave functions of orbitals
This book is suitable for all students of chemistry taking a first course in symmetry and group theory.
Customer Reviews:
Best in its field.......2007-02-13
I bought this book because it is advised from one of my classmates of Transition metal chemistry.
If you need to learn molecular symmetry, this book is very good. It teachs in a logical order. The only not good part may be its size. I prefer bigger books so you can easily bend. So you should be polite to this book when reading.
It is also expensive for its size but if you need to learn the molecular symmetry and/or group theory, this book is strongly recommended :)
I hope this review helps.
Happy wishes
Pretty good reference and quick read.......2006-03-28
The text does a good job of covering the subject material. It is not so advanced as to be difficult to master symmetry, matrices, and applications to vibrational spectra. The book is designed as a programme. The reader follows along and is interrupted to test his/her ability. After successful mastering of topics, the reader goes on, but if the reader does not answer the practice questions well enough, there is a guide to do more review. This is a great intro text for undergraduates, or as a reference for graduate students studying in the Inorganic field.
The text also uses great examples and has good step by step instructions. The reader can get up to speed on most of the subject material within one weekend. It is also not necessary to read the book cover to cover to get useful learning out of the text. It has a good ability to modulate the different aspects of the different subjects. Overall, worth the money.
Great for beginners.......2000-05-25
If you don't have the math background it often takes to penetrate Cotton, this book could be the answer. For learning the quick and dirty basics of the use of group theory for molecules, this is the book. The only problems are its sparseness and the high price for a 156 page book. Excellent for self-teaching, though.
Exam tomorrow, and still in confusion with group theory...?.......1999-09-26
Cotton's(or Bishop's or like that...) book on group theory is too wonderful for me to grade. But, you may agree with me, in that it really takes times! You must read those books to understand the internal structure of group theory, but if you have exam tomorrow, Vincent's will be an emergency measure. Just follow him about 5 hours. Then you can solve some crucial spectroscopy problems, make MO's, and so third. But don't forget to check the books of details. This book is just for an emergency measure. But truly great enough for that.
Average customer rating:
- great for aspiring theoreticians...
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Electronic Structure and Properties of Transition Metal Compounds: Introduction to the Theory
Isaac B. Bersuker
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Electronic Structure: Basic Theory and Practical Methods
ASIN: 0471130796 |
Book Description
Covering all the latest developments, and applying the theory of electronic structure to problem solving at every opportunity, Electronic Structure and Properties of Transition Metal Compounds places the reader at the cutting edge of this important field of research. The book focuses on the electronic structure and related properties of coordination compounds, essentially treating chemical bonding as an electronic phenomenon. It also covers the central concepts of quantum chemistry and atomic states, examines theories of electronic structure and vibronic coupling, and explores physical methods of investigation. The applications of the theory to stereochemistry and crystal chemistry, electron transfer and electron-conformational effects, and reactivity and catalytic action are also discussed.
Customer Reviews:
great for aspiring theoreticians..........1998-01-16
I think this book is excellent. It covers much of the theory relative to vibrational coupling in molecules, and is very readable.
Book Description
This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
Customer Reviews:
Easily the best book on the topic.......2007-06-29
The two authors have succeeded in delivering a didactically well prepared textbook. The writing is very clear ( as was to be expected knowing the elegant writing of articles published by the authors). The authors have succeeded in the difficult act of balancing between to much background information and too little (ragarding both physics and mathematics). Especially for a topic like relativistic quantum chemistry it is important to find a style that is comprehensible for chemists. Reading this book is really highly rewarding, the authors insightful writing reveals interesting connections and gives explanations that can easily be missed by going through textbooks written for theoretical physicists. The book covers all important aspects of relativistic quantum chemistry and gives even a short introduction to QED and parity violation. I can recommend this book wholeheartedly to both teachers and students interested in the topic.
Book Description
This profusely illustrated book by a world-renowned chemist and award-winning chemistry teacher provides a complete introduction to atomic and molecular structure and bonding for science students. Parts of the book are revised and expanded versions of sections from Basic Principles of Chemistry by Gray and Haight, Jr.
Customer Reviews:
A good intro MO theory book for some........2003-10-30
This was one of the books used in my introductory freshman chemistry class at my university. It has highly informative, yet concise explanations covering the basics of molecular orbital theory. While I preferred this book to our other text for its conciseness, those without a good background in chemistry may have a difficult time with the book for the same reason. My only complaint about the book is that Gray uses CGS units instead of SI.
Good God, what have I gotten into?.......2002-03-05
I did get some information from this book, but basicly it was
way over my head.
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