Quantum chemistry textbooks

I have assumed that the reader has no prior knowledge of concepts specific to computational chemistry, but has a working understanding of introductory quantum mechanics and elementary mathematics, especially linear algebra, vector, differential and integral calculus. The following features specific to chemistry are used in the present book without further introduction. Adequate descriptions may be found in a number of quantum chemistry textbooks (J. P. Lowe, Quantum Chemistry, Academic Press, 1993 1. N. Levine, Quantum Chemistry, Prentice Hall, 1992 P. W. Atkins, Molecular Quantum Mechanics, Oxford University Press, 1983). 

Finally, we should note Koopmans theorem (Koopmans, 1934) which provides a physical interpretation of the orbital energies e from equation (1-24) it states that the orbital energy e obtained from Hartree-Fock theory is an approximation of minus the ionization energy associated with the removal of an electron from that particular orbital i. e., 8 = EN - Ey.j = —IE(i). The simple proof of this theorem can be found in any quantum chemistry textbook. 

To solve Eq. (7.11), we need to know how to evaluate matrix elements of the type defined by Eq. (7.12). To simplify matters, we may note that the Hamiltonian operator is composed only of one- and two-electron operators. Thus, if two CSFs differ in their occupied orbitals by 3 or more orbitals, every possible integral over electronic coordinates hiding in the r.h.s. of Eq. (7.12) will include a simple overlap between at least one pair of different, and hence orthogonal, HF orbitals, and the matrix element will necessarily be zero. For the remaining cases of CSFs differing by two, one, and zero orbitals, the so-called Condon-Slater rules, which can be found in most quantum chemistry textbooks, detail how to evaluate Eq. (7.12) in terms of integrals over the one- and two-electron operators in the Hamiltonian and the HF MOs. 

In this chapter, the most important quantum-mechanical methods that can be applied to geological materials are described briefly. The approach used follows that of modern quantum-chemistry textbooks rather than being a historical account of the development of quantum theory and the derivation of the Schrodinger equation from the classical wave equation. The latter approach may serve as a better introduction to the field for those readers with a more limited theoretical background and has recently been well presented in a chapter by McMillan and Hess (1988), which such readers are advised to study initially. Computational aspects of quantum chemistry are also well treated by Hinchliffe (1988). 

These can also be found as appendices in innumerable physical chemistry and quantum chemistry textbooks. 

The rise of density functional theory (DPT) to the prominence and popularity it enjoys today was hardly anticipated by computational chemists 40 or even 30 years ago. As recently as 1983, when DPT was but a footnote in quantum chemistry textbooks, Robert Parr was writing a review to alert the physical chemistry community to the promise and the charm of the density functional theory of electronic structure of atoms and molecules [1]. Two decades later, DPT is a household tool for computing everything from atoms to biopolymers. How did this extraordinary reversal of fortunes come about ... 

The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and super-heavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory. Both books are in honour of Pekka Pyykko on his 60 birthday - one of the pioneers in the area of relativistic quantum chemistry. 

This is a standard quantum chemistry textbook for begirmers. It can be recommended to anyone who is just about to start familiarizing himself or herself with the concepts and ideas of quantum chemical many-electron theory. 

ISBN-13 978-0-321-80345-0 ISBN-10 0-321-80345-0 1. Quantum chemistry—Textbooks. I. Title. 

Chemistry, Physical and theoretical—Textbooks. 2. Quantum chemistry—Textbooks. 3. Molecular... 

The operator T is itself a sum of terms that corresponds to excitation of one electron to a previously unoccupied orbital, excitation of two electrons to previously unoccupied orbitals, and so on. We do not discuss the method, which is discussed in some graduate-level quantum chemistry textbooks. ... 

Although computational chemistry has developed into a classroom subject, there is no major change with regard to introductory-level textbooks commonly used. In computational quantum chemistry, textbooks such as Ab initio Molecular Orbital Theory of Hehre, Radom, Pople, and Schleyer or Modem Quantum Chemistry of Szabo and Ostlund are still among the most frequently used. With regard to advanced-level textbooks, the situation is quite different. Several new publications, mainly in the form of monographs, have appeared and help to disseminate the state-of-the-art methods. Examples are Modern Electronic Structure Theory edited by D. R. Yarkony, or the Lecture Notes in Quantum... 

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