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Modern Quantum Chemistry: (Record no. 2596)

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000 -LEADER
fixed length control field	08233nam a22001697a 4500
005 - DATE AND TIME OF LATEST TRANSACTION
control field	20250625123552.0
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION
fixed length control field	250625b \|\|\|\|\|\|\|\| \|\|\|\| 00\| 0 eng d
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number	9780486691862
082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER
Classification number	541.28
Item number	SZA
100 ## - MAIN ENTRY--PERSONAL NAME
Personal name	Attila Szabo
245 ## - TITLE STATEMENT
Title	Modern Quantum Chemistry:
Remainder of title	Introduction to Advanced Electronic Structure Theory
Statement of responsibility, etc.	Attila Szabo,Neil S. Ostlund
260 ## - PUBLICATION, DISTRIBUTION, ETC.
Name of publisher, distributor, etc.	Dover
Date of publication, distribution, etc.	1989
300 ## - PHYSICAL DESCRIPTION
Page number	466
505 ## - FORMATTED CONTENTS NOTE
Title	1. Mathematical Review<br/>1.1 Linear Algebra<br/>1.1.1 Three-dimensional vector algebra<br/>1.1.2 Matrices<br/>1.1.3 Determinants<br/>1.1.4 N-Dimensional Complex Vector spaces<br/>1.1.5 Change of Basis<br/>1.1.6 The Eigenvalue Problem<br/>1.1.7 Functions of Matrices<br/>1.2 Orthogonal functions, Eigenfunctions, and Operators<br/>1.3 The Variation Method<br/>1.3.1 The Variation principle<br/>1.3.2 The Linear Variational Problem<br/>Notes, Further Reading<br/>2. Many Electron Wave functions and operators<br/>2.1 The Electronic Problem<br/>2.1.1 Atomic Units<br/>2.1.2 The Born-Oppenheimer Approximation<br/>2.1.3 The Antisymmetry or Pauli Exclusion Principle<br/>2.2 Orbitals, Slater Determinants, and Basis functions<br/>2.2.1 Spin Orbitals and Spatial Orbitals<br/>2.2.2 Hartree Products<br/>2.2.3 Slater Determinants<br/>2.2.4 The Hartree-Fock Approximation<br/>2.2.5 The Minimal Basis H subscript 2 Model<br/>2.2.6 Excited Determinants<br/>2.2.7 Form of the Exact Wave function and Configuration Interaction<br/>2.3 Operators and Matrix Elements<br/>2.3.1 Minimal Basis H subscript 2 matrix Elements<br/>2.3.2 Notations for One- and Two-Electron Integrals<br/>2.3.3 General Rules for Matrix Elements<br/>2.3.4 Derivation of the Rules for Matrix Elements<br/>2.3.5 Transition from Spin Orbitals to Spatial Orbitals<br/>2.3.6 Coulomb and Exchange Integrals<br/>2.3.7 Pseudo-Classical interpretation of Determinantal Energies<br/>2.4 Second Quantization<br/>2.4.1 Creation and annihilation Operators and Their Anticommutation Relations<br/>2.4.2 Second-Quantized Operators and Their Matrix Elements<br/>2.5 Spin-Adapted Configurations<br/>2.5.1 Spin Operators<br/>2.5.2 Restricted Determinants and Spin-Adapted Configurations<br/>2.5.3 Unrestricted Determinants<br/>Notes, Further Reading<br/>3. The Hartree-Fock Approximation<br/>3.1 The Hartree-Fock Equations<br/>3.1.1 The Coulomb and Exchange Operators<br/>3.1.2 The Fock Operator<br/>3.2 Derivation of the Hartree-Fock Equations<br/>3.2.1 Functional Variation<br/>3.2.2 Minimization of the Energy of a Single Determinant<br/>3.2.3 The Canonical Hartree-Fock Equations<br/>3.3 Interpretation of Solutions to the Hartree-Fock Equations<br/>3.3.1 Orbital energies and Koopmans' Theorem<br/>3.3.2 Brillouin's Theorem<br/>3.3.3 The Hartree-Fock Hamiltonian<br/>3.4 Restricted Closed-Shell hartree-Fock: The Roothaan Equations<br/>3.4.1 Closed-Shell Hartree-Fock: Restricted Spin Orbitals<br/>3.4.2 Introduction of a Basis: The Roothaan Equations<br/>3.4.3 The Charge Density<br/>3.4.4 Expression for the Fock Matrix<br/>3.4.5 Orthogonalization of the Basis<br/>3.4.6 The SCF Procedure<br/>3.4.7 Expectation Values and Population Analysis<br/>3.5 Model Calculations on H subscript 2 and HeH superscript +<br/>3.5.1 The 1s Minimal STO-3G Basis Set<br/>3.5.2 STO-3G H subscript 2<br/>3.5.3 An SCF Calculation on STO-3G HeH superscript +<br/>3.6 Polyatomic Basis Sets<br/>3.6.1 Contracted Gaussian functions<br/>3.6.2 Minimal Basis Sets: STO-3G<br/>3.6.3 Double Zeta Basis Sets: 4-31G<br/>3.6.4 Polarized Basis Sets: 6-31G and 6-31G<br/>3.7 Some Illustrative Closed-Shell Calculations<br/>3.7.1 Total Energies<br/>3.7.2 Ionization Potentials<br/>3.7.3 Equilibrium Geometries<br/>3.7.4 Population Analysis and Dipole Moments<br/>3.8 Unrestricted Open-Shell Hartree-Fock: The Pople-Nesbet Equations<br/>3.8.1 Open-Shell Hartree-Fock: Unrestricted Spin Orbitals<br/>3.8.2 Introduction of a Basis: The Pople-Nesbet Equations<br/>3.8.3 Unrestricted Density Matrices<br/>3.8.4 Expression for the Fock Matrices<br/>3.8.5 Solution of the Unrestricted SCF Equations<br/>3.8.6 Illustrative Unrestricted Calculations<br/>3.8.7 The Dissociation Problem and its Unrestricted Solution<br/>Notes, Further Reading<br/>4. Configuration Interaction<br/>4.1 Multiconfigurational Wave Functions and the Structure of the Full CI Matrix<br/>4.1.1 Intermediate Normalization and an Expression for the Correlation Energy<br/>4.2 Doubly Excited CI<br/>4.3 Some Illustrative Calculations<br/>4.4 Natural Orbitals and the One-Particle Reduced Density Matrix<br/>4.5 The Multiconfiguration Self-Consistent Field (MCSCF) and Generalized Valence Bond (GVB) Methods<br/>4.6 Truncated CI and the Size-Consistency Problem<br/>Notes, Further Reading<br/>5. Pair and Coupled-Pair Theories<br/>5.1 The Independent Electron Pair Approximation (IEPA)<br/>5.1.1 Invariance under Unitary Transformations: an example<br/>5.1.2 Some Illustrative Calculations<br/>5.2 Coupled-Pair Theories<br/>5.2.1 The Coupled Cluster Approximation (CCA)<br/>5.2.2 The Cluster Expansion of the Wave Function<br/>5.2.3 Linear CCA and the Coupled Electron Pair Approximation (CEPA)<br/>5.2.4 Some Illustrative Calculations<br/>5.3 Many-Electron Theories with Single Particle Hamiltonians<br/>5.3.1 The Relaxation Energy via CI, IEPA, CCA, and CEPA<br/>5.3.2 The Resonance Energy of Polyenes in Hückel Theory<br/>Notes, Further Reading<br/>6. Many-Body Perturbation Theory<br/>6.1 Rayleigh-Schrödinger (RS) Perturbation Theory<br/>6.2 Diagrammatic Representation of RS Perturbation Theory<br/>6.2.1 Diagrammatic Perturbation Theory for 2 States<br/>6.2.2 Diagrammatic Perturbation Theory for N States<br/>6.2.3 Summation of Diagrams<br/>6.3 Orbital Perturbation Theory: One-Particle Perturbations<br/>6.4 Diagrammatic Representation of Orbital Perturbation Theory<br/>6.5 Perturbation Expansion of the Correlation Energy<br/>6.6 The N-Dependence of the RS Perturbation Expansion<br/>6.7 Diagrammatic Representation of the Perturbation Expansion of the Correlation Energy<br/>6.7.1 Hugenholtz Diagrams<br/>6.7.2 Goldstone Diagrams<br/>6.7.3 Summation of Diagrams<br/>6.7.4 What Is the Linked Cluster Theorem?<br/>6.8 Some Illustrative Calculations<br/>Notes, Further Reading<br/>7. The One-particle Many-Body Green's Function<br/>7.1 Green's Functions in single Particle Systems<br/>7.2 The One-Particle Many-Body Green's Function<br/>7.2.1 The Self-Energy<br/>7.2.2 The solution of the Dyson Equation<br/>7.3 Application of the formalism to H subscript 2 and HeH superscript +<br/>7.4 Perturbation Theory and the Green's Function Method<br/>7.5 Some Illustrative Calculations<br/>Notes, Further Reading<br/>Appendix A. Integral Evaluation with 1s Primitive Gaussians<br/>Appendix B. Two-Electron Self-Consistent-Field Program<br/>Appendix C. Analytic Derivative methods and Geometry Optimization<br/>Appendix D. Molecular Integrals for H subscript 2 as a Function of Bond Length<br/>Index
520 ## - SUMMARY, ETC.
Summary, etc.	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.<br/>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.<br/>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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		Dewey Decimal Classification			Non-fiction	IIITDM Kurnool	IIITDM Kurnool	SCIENCES	25.06.2025	Technical Bureau India	35.00	TB419 DT 19/5/2025		541.28 SZA	0007542	25.06.2025	35.00	25.06.2025	USD	Books
		Dewey Decimal Classification			Non-fiction	IIITDM Kurnool	IIITDM Kurnool	SCIENCES	25.06.2025	Technical Bureau India	35.00	TB419 DT 19/5/2025		541.28 SZA	0007543	25.06.2025	35.00	25.06.2025	USD	Books