COMPUTATIONAL METHODS IN QUANTUM CHEMISTRY, VOLUME 2: QUANTUM CHEMISTRY (World.. - Picture 1 of 1

Computational Methods in Quantum Chemistry : Quantum Chemistry by M.W. Evans and Hasanein (1996, Hardcover)

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This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO, Hartree-Fock-SCF method for molecules, Roothaan LCAO-MO-SCF method, and electron correlation energy.Chapter 4 is devoted to the more sophisticated computational methods in quantum chemistry, with an introduction to topics that include: the zero differential overlap approximation; Huckel MO theory of conjugated molecules; Pariser-Parr-Pople MO method; extended Huckel theory; neglect of differential overlap methods; invariance in space requirements; CNDO; INDO; NDDO; MINDO; MNDO; AM1; MNDO-PM3; SAM1; SINDO1; CNDO/S; PCILO, XÎ±; and ab initio methods.This is followed by an introduction to Moller-Plesset perturbation theory of many electrons, and coupled perturbed Hartree Fock theory, with a description of the coupled cluster method. Finally Chapter 5 applies these methods to problems of contemporary interest.The book is designed to be a junior/senior level text in computational quantum mechanics, suitable for undergraduates and graduates in chemistry, physics, computer science, and associated disciplines

Product Identifiers

Publisher
World Industries Scientific Publishing Co Pte LTD
ISBN-10
981022611x
ISBN-13
9789810226114
eBay Product ID (ePID)
27038682751

Product Key Features

Number of Pages
252 Pages
Language
English
Publication Name
Computational Methods in Quantum Chemistry : Quantum Chemistry
Publication Year
1996
Subject
Physics / Quantum Theory, Chemistry / Physical & Theoretical, Physics / General
Type
Textbook
Subject Area
Science
Author
M.W. Evans, Hasanein
Format
Hardcover

Dimensions

Item Weight
16.8 Oz
Item Length
9.1 in
Item Width
5.9 in

Additional Product Features

LCCN
96-210402
Target Audience
College Audience
Illustrated
Yes
Volume Number
Vol. 2
Lc Classification Number
Qd462.6.M39h37 1996

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Computational Methods in Quantum Chemistry : Quantum Chemistry by M.W. Evans and Hasanein (1996, Hardcover)

About this product

Product Information

Product Identifiers

Product Key Features

Dimensions

Additional Product Features

Best Selling in Textbooks

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