Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
The relativistic effect on energies of light elements: a RESC-BOP study
Autore:
Yanagisawa, S; Nakajima, T; Tsuneda, T; Hirao, K;
Indirizzi:
Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo Tokyo Japan 1138656 ppl Chem, Bunkyo Ku, Tokyo 1138656, Japan
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 537, anno: 2001,
pagine: 63 - 70
SICI:
0166-1280(20010312)537:<63:TREOEO>2.0.ZU;2-J
Fonte:
ISI
Lingua:
ENG
Soggetto:
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ATOMIZATION ENERGIES; HYDROGEN;
Keywords:
relativistic scheme by eliminating small-component; BOP; relativistic effects;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
22
Recensione:
Indirizzi per estratti:
Indirizzo: Hirao, K Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Bunkyo Ku, Hongo 7-3-1, Tokyo 1138656, Japan Univ Tokyo Hongo 7-3-1 Tokyo Japan 1138656 Tokyo 1138656, Japan
Citazione:
S. Yanagisawa et al., "The relativistic effect on energies of light elements: a RESC-BOP study", J MOL ST-TH, 537, 2001, pp. 63-70

Abstract

The scalar relativistic contribution to energies and geometries of molecules containing the first- and second-row atoms is estimated by the density functional theory with the BOP functional. The relativistic effect is considered through the relativistic scheme by eliminating small-component (RESC) of the four-component Dirac equation. The relativistic corrections to the energies of light elements are rather small but show a clear-cut trend. The scalar relativistic effect nearly always reduces atomization energies, ionization potentials, and electron affinities. Furthermore, the relativistic corrections to the ionization potentials and electron affinities increase with the atomic numbers in the component atoms. On the other hand, there is little change in the geometric parameters of the first- and second-row diatomic molecules. (C) 2001 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 21/09/18 alle ore 07:45:24