Ab initio calculations on XFnq (X = I, Xe, Cs, and Ba ; n=1, 2, 4, and 6 ;q =-1, 0, +1, and +2) molecules

Authors
Machado, FBC Ghanty, TK Chakravorty, S Davidson, ER
Citation
Fbc. Machado et al., Ab initio calculations on XFnq (X = I, Xe, Cs, and Ba ; n=1, 2, 4, and 6 ;q =-1, 0, +1, and +2) molecules, INT J QUANT, 81(3), 2001, pp. 238-245
Citations number
48
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
81
Issue
3
Year of publication
2001
Pages
238 - 245
Database
ISI
SICI code
0020-7608(20010120)81:3<238:AICOX(>2.0.ZU;2-F
Abstract
Ab initio calculations employing relativistic effective core potentials wer e carried out to investigate the electronic structure of xenon fluoride mol ecules. The chemical bonds and geometrical stability of some isoelectronic ions, which have the central atom replaced by iodine, cesium, and barium io ns, were also investigated. (C) 2001 John Wiley & Sons, Inc.