Format:
1 Online-Ressource (828 Seiten)
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Illustrationen, Diagramme
ISBN:
9780486134598
Series Statement:
Dover books on chemistry
Content:
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 intr
Note:
Description based upon print version of record
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Cover; Title Page; Copyright Page; Contents; Preface to Revised Edition; Preface; Chapter 1. Mathematical Review; 1.1 Linear Algebra; 1.1.1 Three-Dimensional Vector Algebra; 1.1.2 Matrices; 1.1.3 Determinants; 1.1.4 N-Dimensional Complex Vector Spaces; 1.1.5 Change of Basis; 1.1.6 The Eigenvalue Problem; 1.1.7 Functions of Matrices; 1.2 Orthogonal Functions, Eigenfunctions, and Operators; 1.3 The Variation Method; 1.3.1 The Variation Principle; 1.3.2 The Linear Variational Problem; Notes; Further Reading; Chapter 2. Many Electron Wave Functions and Operators; 2.1 The Electronic Problem
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2.1.1 Atomic Units2.1.2 The Born-Oppenheimer Approximation; 2.1.3 The Antisymmetry or Pauli Exclusion Principle; 2.2 Orbitals, Slater Determinants, and Basis Functions; 2.2.1 Spin Orbitals and Spatial Orbitals; 2.2.2 Hartree Products; 2.2.3 Slater Determinants; 2.2.4 The Hartree-Fock Approximation; 2.2.5 The Minimal Basis H; 2.2.6 Excited Determinants; 2.2.7 Form of the Exact Wave Function and Configuration Interaction; 2.3 Operators and Matrix Elements; 2.3.1 Minimal Basis H2 Matrix Elements; 2.3.2 Notations for One- and Two-Electron Integrals; 2.3.3 General Rules for Matrix Elements
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2.3.4 Derivation of the Rules for Matrix Elements2.3.5 Transition from Spin Orbitals to Spatial Orbitals; 2.3.6 Coulomb and Exchange Integrals; 2.3.7 Pseudo-Classical Interpretation of Determinantal Energies; 2.4 Second Quantization; 2.4.1 Creation and Annihilation Operators and Their Anticommutation Relations; 2.4.2 Second-Quantized Operators and Their Matrix Elements; 2.5 Spin-Adapted Configurations; 2.5.1 Spin Operators; 2.5.2 Restricted Determinants and Spin-Adapted Configurations; 2.5.3 Unrestricted Determinants; Notes; Further Reading; Chapter 3. The Hartree-Fock Approximation
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3.1 The Hartree-Fock Equations3.1.1 The Coulomb and Exchange Operators; 3.1.2 The Fock Operator; 3.2 Derivation of the Hartree-Fock Equations; 3.2.1 Functional Variation; 3.2.2 Minimization of the Energy of a Single Determinant; 3.2.3 The Canonical Hartree-Fock Equations; 3.3 Interpretation of Solutions to the Hartree-Fock Equations; 3.3.1 Orbital Energies and Koopmans' Theorem; 3.3.2 Brillouin's Theorem; 3.3.3 The Hartree-Fock Hamiltonian; 3.4 Restricted Closed-Shell Hartree-Fock: The Roothaan Equations; 3.4.1 Closed-Shell Hartree-Fock: Restricted Spin Orbitals
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3.4.2 Introduction of a Basis: The Roothaan Equations3.4.3 The Charge Density; 3.4.4 Expression for the Fock Matrix; 3.4.5 Orthogonalization of the Basis; 3.4.6 The SCF Procedure; 3.4.7 Expectation Values and Population Analysis; 3.5 Model Calculations on H; 3.5.1 The 1s Minimal STO-3G Basis Set; 3.5.2 STO-3G H; 3.5.3 An SCF Calculation on STO-3G HeH; 3.6 Polyatomic Basis Sets; 3.6.1 Contracted Gaussian Functions; 3.6.2 Minimal Basis Sets: STO-3G; 3.6.3 Double Zeta Basis Sets: 4-31G; 3.6.4 Polarized Basis Sets: 6-31G; 3.7 Some Illustrative Closed-Shell Calculations; 3.7.1 Total Energies
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3.7.2 Ionization Potentials
Additional Edition:
ISBN 9780486691862
Additional Edition:
ISBN 0486691861
Additional Edition:
Druckausg. Szabo, Attila, 1947 - Modern quantum chemistry Mineola, New York : Dover Publications, 1996 ISBN 0486691861
Additional Edition:
ISBN 9780486691862
Language:
English
Subjects:
Chemistry/Pharmacy
Keywords:
Quantenchemie
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Quantenchemie
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Electronic books
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Einführung
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