RELATIVISTIC AND CORRELATION-EFFECTS ON MOLECULAR-PROPERTIES .1. THE DIHALOGENS F2, CL-2, BR-2, I-2, AND AT-2

Authors
VISSCHER L DYALL KG
Citation
L. Visscher et Kg. Dyall, RELATIVISTIC AND CORRELATION-EFFECTS ON MOLECULAR-PROPERTIES .1. THE DIHALOGENS F2, CL-2, BR-2, I-2, AND AT-2, The Journal of chemical physics, 104(22), 1996, pp. 9040-9046
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
104
Issue
22
Year of publication
1996
Pages
9040 - 9046
Database
ISI
SICI code
0021-9606(1996)104:22<9040:RACOM.>2.0.ZU;2-F
Abstract
A benchmark study of a number of relativistic correlation methods is p resented. Bond lengths, harmonic frequencies, and dissociation energie s of the molecules F-2, Cl-2, Br-2, I-2, and At-2 are calculated at va rious levels of theory, using both the Schrodinger and the Dirac-Coulo mb-(Gaunt) Hamiltonian. (C) 1996 American Institute of Physics.