Propagators in quantum chemistry /

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Bibliographic Details
Author / Creator:	Linderberg, Jan.
Edition:	2nd ed.
Imprint:	Hoboken, N.J. : John Wiley & Sons, ©2004.
Description:	1 online resource (267 pages) : illustrations
Language:	English
Subject:	Quantum chemistry. Many-body problem. Many-body problem Quantum chemistry
Format:	E-Resource Book
URL for this record:	http://pi.lib.uchicago.edu/1001/cat/bib/13591931

Hidden Bibliographic Details
Other authors / contributors:	Öhrn, Yngve.
ISBN:	0471662577 9780471662570 0471721549 9780471721543 128055696X 9781280556968 9786610556960 6610556962 0471721530 9780471721536
Digital file characteristics:	text file
Notes:	Includes bibliographical references and index. English. Print version record.
Summary:	The only authoritative reference source on the propagator concept, now thoroughly revised and updated Much has changed in the study of quantum and theoretical chemistry since the publication of the first edition of Propagators in Quantum Chemistry. Advances in computer power and software packages now make it possible to calculate molecular structure, properties, spectra, and reactivity with greater predictive power. Chemical processes, especially under conditions not readily available in the laboratory, can also be much more easily studied via theory and computations. In this environment, the.
Other form:	Print version: Linderberg, Jan. Propagators in quantum chemistry. 2nd ed. Hoboken, N.J. : John Wiley & Sons, ©2004 0471662577
Standard no.:	10.1002/0471721549 9780471662570

Table of Contents:

1. Introduction
2. Differential Equations
3. Propagators and Second Quantization
3.1. The Huckel Model
3.2. Electron Field Operators
3.3. Angular Momentum
4. Double-Time Green's Functions
4.1. The Electron Propagator
4.2. Electrons in a Central Potential
4.2.1. Electron Propagator
4.2.2. The WKB Propagator
4.3. The Atomic Central Field Problem
4.3.1. Electron Propagator
4.3.2. Hartree-Fock Equations
4.4. Complex Spectra
4.5. Single Subshell Approximation
4.6. Approximate Atomic Transition Amplitudes
4.6.1. The Hydrogen Atom
4.6.2. The Carbon and Nitrogen Atoms
5. The Excitation Propagator
5.1. Antisymmetrized Geminal Power
6. Interaction of Radiation and Matter
6.1. A Charged Particle in an Electromagnetic Field
6.2. Quantization of the Radiation Field
6.3. Absorption Spectroscopy
6.4. RPA Transition Moments
6.5. Optical Rotatory Dispersion and Circular Dichroism
7. Temperature-Dependent Theory
8. Molecules in Magnetic Fields
8.1. Nuclear Spins
8.2. Magnetic Susceptibility
8.3. NMR-Spectra
8.3.1. Indirect Nuclear Spin-Spin Coupling Constants
8.4. Magnetic Properties of Molecules
8.5. Diamagnetic Molecules
8.6. Units and Magnitude of Magnetic Susceptibilities
8.7. Paramagnetic Molecules
8.8. NMR Spectra and Shielding
8.9. NMR Spectra and Spin-Spin Coupling
8.10. The Origin Problem
8.11. The Gauge Problem
8.11.1. Calculation of Magnetic Properties
8.12. An Elementary Example of NMR Spectra
8.13. Paramagnetic Molecules
9. Electron Propagator in Higher Orders
9.1. Renormalization of the Electron Propagator
9.1.1. The 2p-h TDA and the Diagonal 2p-h TDA Self-Energy
9.2. Partitioning and Inner Projections
9.2.1. Method of Solution
9.2.2. A Possible Algorithm
9.2.3. Order Analysis of the Propagator Matrices
9.3. Recipe for Diagrams
9.3.1. Step 1
9.3.2. Step 2
9.3.3. Step 3
9.3.4. Step 4
9.3.5. Remarks
9.4. Photoelectron Spectra
9.5. Photoionization Cross Sections
10. Atomic and Molecular Orbitals
10.1. Nonorthogonal Basis Sets
10.2. Green's Function Considerations
10.3. A Simple Model Hamiltonian
10.4. Electronic Indices from Green's Functions
10.5. Orthogonalized Atomic Orbitals
11. The Pariser-Parr-Pople Model
11.1. Introduction
11.2. Reduction to the Pariser-Parr-Pople Model
11.3. Limit of Separated Atoms
11.4. Interacting Atoms
11.5. Calculation of Expectation Values
11.6. Application to Linear Chains
12. Excitation Propagator in Higher Orders
12.1. Auger Spectroscopy
13. Propagators and Chemical Reaction Rate
A. Complex Calculus Primer
A.1. Continuity
A.2. Differentiability
A.3. Analytic Functions
A.4. Complex Integration
A.5. Cauchy's Theorem
A.5.1. Cauchy's Integral
A.6. Laurent Series
A.7. Isolated Singularities
A.8. Residue at a Singularity
A.9. Expansion of a Meromorphic Function
B. First and Second Quantization
C. Stability of Hartree-Fock Solutions
D. Third-Order Self-Energy
E. Temperature-Dependent Propagators
E.1. Preliminaries
E.1.1. Intermezzo
E.1.2. Electron Field Operators
E.2. Wick's Theorem
E.3. Diagrams
E.3.1. Disconnected Diagrams
E.3.2. Propagator Diagram Rules
E.3.3. Fourier Transform
F. The Eckart Potential and its Propagator
Index

Propagators in quantum chemistry /

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