DENSITY-FUNCTIONAL THEORY WITHOUT THE BORN-OPPENHEIMER APPROXIMATION AND ITS APPLICATION

Authors
SHIGETA Y TAKAHASHI H YAMANAKA S MITANI M NAGAO H YAMAGUCHI K
Citation
Y. Shigeta et al., DENSITY-FUNCTIONAL THEORY WITHOUT THE BORN-OPPENHEIMER APPROXIMATION AND ITS APPLICATION, International journal of quantum chemistry, 70(4-5), 1998, pp. 659-669
Citations number
50
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
70
Issue
4-5
Year of publication
1998
Pages
659 - 669
Database
ISI
SICI code
0020-7608(1998)70:4-5<659:DTWTBA>2.0.ZU;2-K
Abstract
A procedure for the calculation of molecular properties in the full qu antum mechanical treatment is presented. We formulate the non-Born-Opp enheimer density functional theory and propose its numerical scheme. W e numerically calculate the energy, particle densities, interparticle distance, and (hyper)polarizability of the hydrogen molecule and its i sotopes using this method and discuss isotope effects on the physical properties. (C) 1998 John Wiley & Sons, Inc.