Modern Quantum Chemistry Introduction to Advanced Electronic Structure Theory

ISBN-10: 0486691861

ISBN-13: 9780486691862

Edition: 1996

Authors: Attila Szabo, Neil S. Ostlund

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Book details

List price: $19.95
Copyright year: 1996
Publisher: Dover Publications, Incorporated
Publication date: 7/2/1996
Binding: Paperback
Pages: 480
Size: 5.50" wide x 8.25" long x 1.00" tall
Weight: 1.276

Preface to Revised edition Preface
Mathematical Review
Linear Algebra
Three-dimensional vector algebra
N-Dimensional Complex Vector spaces
Change of Basis
The Eigenvalue Problem
Functions of Matrices
Orthogonal functions, Eigenfunctions, and Operators
The Variation Method
The Variation principle
The Linear Variational Problem Notes, Further Reading
Many Electron Wave functions and operators
The Electronic Problem
Atomic Units
The Born-Oppenheimer Approximation
The Antisymmetry or Pauli Exclusion Principle
Orbitals, Slater Determinants, and Basis functions
Spin Orbitals and Spatial Orbitals
Hartree Products
Slater Determinants
The Hartree-Fock Approximation
The Minimal Basis H subscript 2 Model
Excited Determinants
Form of the Exact Wave function and Configuration Interaction
Operators and Matrix Elements
Minimal Basis H subscript 2 matrix Elements
Notations for One- and Two-Electron Integrals
General Rules for Matrix Elements
Derivation of the Rules for Matrix Elements
Transition from Spin Orbitals to Spatial Orbitals
Coulomb and Exchange Integrals
Pseudo-Classical interpretation of Determinantal Energies
Second Quantization
Creation and annihilation Operators and Their Anticommutation Relations
Second-Quantized Operators and Their Matrix Elements
Spin-Adapted Configurations
Spin Operators
Restricted Determinants and Spin-Adapted Configurations
Unrestricted Determinants Notes, Further Reading
The Hartree-Fock Approximation
The Hartree-Fock Equations
The Coulomb and Exchange Operators
The Fock Operator
Derivation of the Hartree-Fock Equations
Functional Variation
Minimization of the Energy of a Single Determinant
The Canonical Hartree-Fock Equations
Interpretation of Solutions to the Hartree-Fock Equations
Orbital energies and Koopmans' Theorem
Brillouin's Theorem
The Hartree-Fock Hamiltonian
Restricted Closed-Shell hartree-Fock: The Roothaan Equations
Closed-Shell Hartree-Fock: Restricted Spin Orbitals
Introduction of a Basis: The Roothaan Equations
The Charge Density
Expression for the Fock Matrix
Orthogonalization of the Basis
The SCF Procedure
Expectation Values and Population Analysis
Model Calculations on H subscript 2 and HeH superscript +
The 1s Minimal STO-3G Basis Set
STO-3G H subscript 2
An SCF Calculation on STO-3G HeH superscript +
Polyatomic Basis Sets
Contracted Gaussian functions
Minimal Basis Sets: STO-3G
Double Zeta Basis Sets: 4-31G
Polarized Basis Sets: 6-31G and 6-31G
Some Illustrative Closed-Shell Calculations
Total Energies
Ionization Potentials
Equilibrium Geometries
Population Analysis and Dipole Moments
Unrestricted Open-Shell Hartree-Fock: The Pople-Nesbet Equations
Open-Shell Hartree-Fock: Unrestricted Spin Orbitals
Introduction of a Basis: The Pople-Nesbet Equations
Unrestricted Density Matrices
Expression for the Fock Matrices
Solution of the Unrestricted SCF Equations
Illustrative Unrestricted Calculations
The Dissociation Problem and its Unrestricted Solution Notes, Further Reading
Configuration Interaction
Multiconfigurational Wave Functions and the Structure of the Full CI Matrix
Intermediate Normalization and an Expression for the Correlation Energy 4.2
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