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Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Books on Chemistry) [Paperback]

Attila Szabo , Neil S. Ostlund
4.6 out of 5 stars  See all reviews (26 customer reviews)

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Book Description

July 2, 1996 0486691861 978-0486691862 New edition

The aim of this graduate-level textbook is to present and explain, at other than a superficial level, modem ab initio approaches to the calculation of the electronic structure and properties of molecules. The first three chapters contain introductory material culminating in a thorough discussion of the Hartree-Fock approximation.The remaining four chapters describe a variety of more sophisticated approaches, which improve upon this approximation.
Among the highlights of the seven chapters are (1) a review of the mathematics (mostly matrix algebra) required for the rest of the book, (2) an introduction to the basic techniques, ideas, and notations of quantum chemistry, (3) a thorough discussion of the Hartree-Fock approximation, (4) a treatment of configuration interaction (Cl) and approaches incorporating electron correlation, (5) a description of the independent electron pair approximation and a variety of more sophisticated approaches that incorporate coupling between pairs, (6) a consideration of the perturbative approach to the calculation of the correlation energy of many-electron systems and (7) a brief introduction to the use of the one-particle many-body Green's function in quantum chemistry.
Over 150 exercises, designed to help the reader acquire a working knowledge of the material, are embedded in the text. The book is largely self-contained and requires no prerequisite other than a solid undergraduate physical chemistry course; however, some exposure to quantum chemistry will enhance the student's appreciation of the material. Clear and well-written, this text is ideal for the second semester of a two-semester course in quantum chemistry, or for a special topics course.


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Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Books on Chemistry) + Introduction to Quantum Mechanics with Applications to Chemistry (Dover Books on Physics)
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Product Details

  • Series: Dover Books on Chemistry
  • Paperback: 480 pages
  • Publisher: Dover Publications; New edition edition (July 2, 1996)
  • Language: English
  • ISBN-10: 0486691861
  • ISBN-13: 978-0486691862
  • Product Dimensions: 8.5 x 5.4 x 0.9 inches
  • Shipping Weight: 1.1 pounds (View shipping rates and policies)
  • Average Customer Review: 4.6 out of 5 stars  See all reviews (26 customer reviews)
  • Amazon Best Sellers Rank: #122,853 in Books (See Top 100 in Books)

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Customer Reviews

Most Helpful Customer Reviews
20 of 20 people found the following review helpful
Format:Paperback
My first contact with this book happened while following a quantum chemistry course during my graduate studies in Italy. The edition was that published in 1982 by Mc Graw-Hill (1-st edition). At that time this was a hard subject to master but this book helped me a lot in clarifying many abstract quantum mechanical concepts during the preapration of my final examination. After several years I saw in a bookshop the paperback edition published by Dover and I bought it immediately. After re-opening it after so many years, I realized how good and well written this book was, especially its introduction of the Hartree-Fock method and the mathematical derivation of the Roothan-Hall equations. In my opinion, chapter 3 remains the best ever introduction on the HF-MO theory. The remaining chapters are, nowaday, a bit outdated but some useful appendices have been added. Considering both its content and price, I give it five stars.
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22 of 23 people found the following review helpful
5.0 out of 5 stars learn basics of quantum chemistry July 3, 2001
By A Customer
Format:Paperback
If you are someone just trying to learn computational chemistry and if you have some background from Quantum Mechanics this book is for you. It starts with 2 chapters of review of quantum mechanics including matrix notations,spin operators,many electron wf etc.If you have not seen these subjects in quantum mechanics you will probably cannot follow the subject.(If you do not have a background you can learn necessary quantum chemistry from Pilar's book) The most important chapter is the 3rd one- Hartree Fock which explains how does a HF calculation operate.Writers just take He+ & H2 and show how is the calcuation done.You can learn what is electron density, exchange correlation and any other basic terms from this chapter. The next chapters are configuration interaction,pair theories , many body perturbation theory and Green's function. The chapter with perturbation theory is really good and explains most of the core of the subject. This book is always takes as a holy book because it is one of the first qc books that tries to examplify what do the computer programs calculate in such long periods. It compares the methods their efficiencies in determining geometries,energies,etc. If you have a backgorund and want to learn qc you should start from here.Another book in the same level that I can recommend is the Lecture Notes In Quantum Chemistry (Ed.Roos). If you do not know anything about computational chemistry probably the first book you have to read is Jensen. It becomes really annoying if you do not have any background when reading this book and learn nothing but you have to start somewhere and after you get familiar with the terminology you can circle around jensen-pilar-szabo-roos learn subject and feel confident to apply the methods. Read more ›
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13 of 14 people found the following review helpful
4.0 out of 5 stars Good second semester text on quantum chemistry October 14, 1998
By A Customer
Format:Paperback
This text introduces one to the fundamentals of quantum chemistry. It covers the self-consistent field, perturbation, coupled cluster, and Green's functions theories. The perturbation theory and SCF chapters are very good, but the coupled cluster is very poor. I cannot recommend Green's functions as I have not read it. For the price, an excellent book for the aspiring quantum chemist. Includes the Fortran source code for an SCF program.
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12 of 13 people found the following review helpful
4.0 out of 5 stars Good Supplement to Basic Physical Chemistry Text October 13, 2000
Format:Paperback
I found this treatise on quantum chemistry very useful as some of the generic physical chemistry texts like McQuarrie and Atkins do not cover more advanced topics. The presentation on perturbation theory and self-consistent field are very detailed and clear. This book can serve as a supplement to the basic texts. The treatment on Green functions are somewhat more obscure but is one of the better coverage among other texts. Inorganic students will also find this book useful in explaining the underlying quantum principles of chemical bonding and eletronic structure. Highly recommended.
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6 of 6 people found the following review helpful
5.0 out of 5 stars From the point of view of Chemistry August 11, 2005
By Coyote
Format:Paperback
This book is an important step in any Physical Chemistry student's preparation.

It covers the Hartree-Fock theory in detail and it focuses on post HF methods, like CI, MCSCF, CC. Particular attention is paied to Many-Body Moller-Plesset theory. The concepts are clear enough to be fastly understood.

However this book does not focuses enough on some important arguments, like the spin adaptation of wavefunctions and punctual symmetry.
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6 of 6 people found the following review helpful
5.0 out of 5 stars Best bang for your buck March 18, 2003
By Jeff
Format:Paperback
So if you want to do computational quantum chemistry and you know your quantum mechanics already, this is the best book for you. If you are an amateur, try getting Levine or Atkins first, since they spend a lot more time on the math steps and make the material more transparent.

This is the gold standard for anyone who needs to learn CI and electronic perturbation theory at the abstract level. Most computational chemists will need to look at Jensen's book or others (maybe the above for basics) to get a better sense of application based explanations.

With the maturing of coupled-cluster theory, this book is now even more dated and should be used only as an introductory text for graduate chemistry courses.

By the way, "INSIGHTFUL! A FINE REVISION TEXT" is either referring to another book or this person has no idea what they are talking about. There is no kinetics or spectroscopy in this book and as it is about ELECTRONIC STRUCTURE, there is no coverage of any dynamics, be they adiabatic or non-adiabatic, electronic or nuclear.

I would like to add that "Molecular Electronic Structure Theory" by Helgaker, Olsen and Jorgenson, is far and away the best book of its kind available anywhere. It has the rigorous introduction to second quantization, Hartree-Fock, CI, CC, and PT, plus has all the modern methods, as well as calibrations. The problem is that it costs $400. Buy Szabo, but if you're serious, check out the afforementioned text from your university library.
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Most Recent Customer Reviews
5.0 out of 5 stars Five Stars
Great book and prompt delivery.
Published 7 days ago by Soumyodipto M.
5.0 out of 5 stars A Must (Partially) Read For Electronic Structure
I work in an electronic structure theory group the first thing anyone does when they join the group is read chapters 1-3 (and possibly work out the problems). Read more
Published 11 months ago by David Stuck
3.0 out of 5 stars It's okay
It's generally OK, but a little bit dirty inside. The cover looks old and has been used for a long while.
Published 12 months ago by Rulin Feng
4.0 out of 5 stars Good book
Fairly good explanations, good pace, logical topic organization. I would prefer more examples and more exercises, especially in the first few chapters.
Published on April 27, 2012 by alexvas
5.0 out of 5 stars Great book, very detailed.
It's a very classical book, with very detailed explanation. But the contents are a little out of date, but still can make you understand what's going on in the literature.
Published on February 24, 2012 by Zhiliang
5.0 out of 5 stars An Outstanding Text
This book can be pretty neatly divided into two part: the first three chapters which elucidate the Hartree-Fock approximation, and the remainder of the book which develops... Read more
Published on February 26, 2011 by Jason Dowd
4.0 out of 5 stars szabo
I have received my product as the senders said before (exactly on the same date) and this is very important for me.
Published on February 18, 2010 by M. Heshmat
5.0 out of 5 stars a must in computationa/theoretical chemistry
There is no cheaper introductory course to fundamentals of quantum chemistry. Should be in every (physical-)chemistry library.
Published on January 9, 2009 by Eduardo Jose
5.0 out of 5 stars good book!
Perhaps is the best book of physics I ever studied. If you want to understand what Hartree_Fock and beyond theories are, this is the right place to see. Read more
Published on April 29, 2008 by heine-cantor
4.0 out of 5 stars A good book
This book is wonderful for people (like me) who had no clear idea about equations behind Hartree Fock or CCSD methods. Read more
Published on June 9, 2007 by Amédée Sastre
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