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Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
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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.
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Product details
Hardcover: 466 pages
Publisher: McGraw-Hill; Revised edition (March 1, 1989)
Language: English
ISBN-10: 0070627398
ISBN-13: 978-0070627390
Product Dimensions:
6.5 x 1 x 9.5 inches
Shipping Weight: 1.6 pounds
Average Customer Review:
4.6 out of 5 stars
37 customer reviews
Amazon Best Sellers Rank:
#2,519,218 in Books (See Top 100 in Books)
There exists no better electronic structure book, but that's not saying much. I believe Szabo and Ostlund at times make their derivations a bit too complicated, and there book does not have the best organizational structure. Also, the book is conspicuously missing a section on density functional theory. This might have been fine circa 1990, but in the 21st century any introduction to electronic structure theory should include an explanation of DFT. Szabo and Ostlund need to update their book.
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 refinements of it.After a helpful preface, chapter 1 give us a 38 page mathematical review. Section 1.1 is on linear algebra, and the reader should bring a solid background in this subject to this book. Dirac notation is introduced immediately and used throughout the book. Section 1.2 is on orthogonal functions, eigenfunctions, and operators. Section 1.3 is on the variational method for finding approximate solutions to eigenvalue problems and which find heavy use in quantum chemistry.Chapter 2 is a ~70 page treatment of many-elctron wave functions and operators. This chapter developes all of the machinery necessary for the Hartree-Fock approximation. Section 2.1 introduces the electronic problem in general, discusses (but does not prove) the Born-Oppenheimer approximation and the basic antisymmetry condition for many-electron wave functions. Section 2.2 introduces us to spin and spatial orbitals, Hartree products, and Slater determinants. It then provides with our first peek at Hartree-Fock and introduces the minimal basis H2 model which is used throughout the book as an aid. Section 2.3 is a heavy section which focuses on the evaluation of matrix elements for operators on many-electron wave functions. The contents of this section are absolutely key to the remainder of the book. Section 2.4 is an optional, but very good, section on second quantization techniques for evaluating martix elements. Section 2.5 ends this chapter with a look at spin adapted configurations and unrestricted determinants.(Review to be completed later)
Great great great book for sophomore, junior students in chemistry to begin their journey in quantum chemistry. From basic algorithm, i.e. Hartree-Fock to advanced electron-correlation method, and ended up with Green function method, Szabo finds a fantastic way to organize various materials and illustrate mathmatics.
This is one hell of a book for advanced learners of quantum chemistry. Highly recommended.
Excellent book for computational chemists
Look at the cover, haha. Some scientists were having fun in the 80s. If you want a good intro text in computational chemistry, this is it.
This is a must read book for quantum chemistry. It is written in a clearly way, and it goes from the very basic to the complex approaches in a very progressively.
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). The rest of the book might be worthwhile, but there are better, newer books available.
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