AB-INITIO CALCULATIONS OF ELECTRONIC G-FACTORS BY MEANS OF MULTICONFIGURATION RESPONSE THEORY

Authors
VAHTRAS O MINAEV B AGREN H
Citation
O. Vahtras et al., AB-INITIO CALCULATIONS OF ELECTRONIC G-FACTORS BY MEANS OF MULTICONFIGURATION RESPONSE THEORY, Chemical physics letters, 281(1-3), 1997, pp. 186-192
Citations number
35
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
281
Issue
1-3
Year of publication
1997
Pages
186 - 192
Database
ISI
SICI code
0009-2614(1997)281:1-3<186:ACOEGB>2.0.ZU;2-I
Abstract
A response theory algorithm is derived for calculations of the second- order contribution to the electronic g-tensor, that is the combined pe rturbation of the orbital Zeeman effect and spin-orbit coupling, for s ingle-and multiconfiguration reference states. Sample calculations are carried out for the NH and O-2 molecules, comparing with experimental data and testing different parametrizations of the wavefunctions. (C) 1997 Elsevier Science B.V.