Propagators in quantum chemistry

Format:

Book

Author/Creator:

Linderberg, Jan, Author.

Contributor:

Öhrn, Yngve, Contributor.

èOhrn, Yngve., Contributor.

Language:

English

Subjects (All):

Quantum chemistry.

Many-body problem.

Physical Description:

1 online resource (1 v.) : ill.

Edition:

2nd ed.

Place of Publication:

[Place of publication not identified] John Wiley & Sons 2004

Language Note:

English

System Details:

text file

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 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 long-demonstrated 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.

Contents:

Differential equations

Propagators and second quantization

The Huckel model

Electron field operators

Angular momentum

Double-time Green's functions

The electron propagator

Electrons in a central potential

Electron propagator

The WKB propagator

The atomic central field problem

Hartree-Fock equations

Complex spectra

Single subshell approximation

Approximate atomic transition amplitudes

The hydrogen atom

The carbon and nitrogen atoms

The excitation propagator

Antisymmetrized geminal power

Interaction of radiation and matter

A charged particle in an electromagnetic field

Quantization of the radiation field

Absorption spectroscopy

RPA transition moments

Optical rotatory dispersion and circular dichroism

Temperature-Dependent theory

Molecules in magnetic fields

Nuclear spins

Magnetic susceptibility

NMR-Spectra

Indirect nuclear Spin-Spin coupling constants

Magnetic properties of molecules

Diamagnetic molecules

Units and magnitude of magnetic susceptibilities

Paramagnetic molecules

NMR spectra and shielding

NMR spectra and Spin-Spin coupling

The Origin Problem

The Gauge Problem

Calculation of magnetic properties

An elementary example of NMR spectra

Electron propagator in higher orders

Renormalization of the electron propagator

The 2p-h TDA and the diagonal 2p-h TDA self-energy

Partitioning and inner projections

Method of solution.

Notes:

Bibliographic Level Mode of Issuance: Monograph

Includes bibliographical references and index.

Description based on publisher supplied metadata and other sources.

ISBN:

9786610556960

9781280556968

128055696X

9780471721536

0471721530

9780471721543

0471721549

OCLC:

85820314