Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry (e-bog) af Ahmed Hasanein, Hasanein

Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry e-bog

223,05 DKK (inkl. moms 278,81 DKK)
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 descri...
E-bog 223,05 DKK
Forfattere Ahmed Hasanein, Hasanein (forfatter)
Udgivet 4 juli 1996
Længde 256 sider
Genrer PDE
Sprog English
Format pdf
Beskyttelse LCP
ISBN 9789814499187
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,Xa; 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.