Recent advances in relativistic molecular theory / edited by Kimihiko Hirao, Yasuyuki Ishikawa.

Format:

Book

Contributor:

Hirao, K. (Kimihiko)

Ishikawa, Yasuyuki.

Series:

Recent advances in computational chemistry ; v. 5.

Recent advances in computational chemistry ; v. 5

Language:

English

Subjects (All):

Quantum chemistry.

Relativistic quantum theory.

Molecular theory.

Physical Description:

xiv, 327 pages : illustrations ; 24 cm.

Place of Publication:

Singapore ; River Edge, NJ : World Scientific, 2004.

Summary:

The increasing number of applications of relativistic quantum chemistry suggests that relativistic many-electron calculations of molecular properties will grow in importance in the coming years, according to Hirao (applied chemistry, U. of Tokyo) and Ishikawa (chemistry, U. of Puerto Rico). They present nine contributions that treat recent advances in theory and methods, discussing such topics as the energy-consistent pseudopotential variant of the relativistic effective core potential method; the determination of effective core potential parameters and valence basis sets; computational methods for carrying out configuration interaction calculations in which spin-orbit and other relativistic effects are included in the Hamiltonian by means of effective core potentials; a generalized UHF theory in the context of two- component quasi-relativistic molecular orbital theory; and four component Dirac-Hartree-Fock and Dirac-Kohn-Sham methods for heavy-atom-containing polyatomics that employ highly efficient computational schemes utilizing generally contracted spherical harmonic Gaussian spinors for rapid integral evaluation. Annotation ©2005 Book News, Inc., Portland, OR (booknews.com)

Notes:

Includes bibliographical references.

ISBN:

9812387099

OCLC:

55628004