Book description
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 concept of propagators (or Green's functions) is emerging as an increasingly useful tool in the study of atomic and molecular processes. Propagators in Quantum Chemistry, Second Edition presents the theory and basic approximations of propagators in a unified manner as it provides:
* A thorough introduction to propagators, and how they can be used to study atomic and molecular properties and spectra
* Updated examples and technical details of the use of the propagator concept in various common approximate treatments
* Problems that provide the opportunity to work out further details and applications of the theory
Propagators, which are still gaining acceptance as tools in theoretical chemistry, have a longdemonstrated power and success in a number of areas including condensed matter physics. Propagators in Quantum Chemistry clearly describes the unprecedented utility and value of propagators, and explores how and why they are becoming increasingly important to scientists and researchers across the scientific spectrum.
Table of contents
 Coverpage
 Titlepage
 Copyright
 Contents
 1 Introduction
 2 Differential Equations
 3 Propagators and Second Quantization
 4 DoubleTime Green’s Functions
 5 The Excitation Propagator
 6 Interaction of Radiation and Matter
 7 TemperatureDependent Perturbation Theory

8 Molecules in Magnetic Fields
 8.1 Nuclear Spins
 8.2 Magnetic Susceptibility
 8.3 NMRSpectra
 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 SpinSpin Coupling
 8.10 The Origin Problem
 8.11 The Gauge Problem
 8.12 An Elementary Example of NMR Spectra
 8.13 Paramagnetic Molecules
 9 The Electron Propagator in Higher Orders
 10 Atomic and Molecular Orbitals
 11 The PariserParrPople Model
 12 The Excitation Propagator in Higher Orders
 13 Propagators and Chemical Reaction Rate
 A Complex Calculus Primer
 B First and Second Quantization
 C Stability of HartreeFock Solutions
 D ThirdOrder SelfEnergy
 E TemperatureDependent Propagators
 F The Eckart Potential and its Propagator
 Index
Product information
 Title: Propagators in Quantum Chemistry, 2nd Edition
 Author(s):
 Release date: April 2004
 Publisher(s): WileyInterscience
 ISBN: 9780471662570
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