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Ab initio calculations on XF n q (X = I, Xe, Cs, and Ba; n =1, 2, 4, and 6; q =−1, 0, +1, and +2) molecules
Author(s) -
Machado Francisco B. C.,
Ghanty Tapan K.,
Chakravorty Subhas,
Davidson Ernest R.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2001)81:3<238::aid-qua7>3.0.co;2-t
Subject(s) - chemistry , ab initio , ion , caesium , molecule , ab initio quantum chemistry methods , barium , relativistic quantum chemistry , atomic physics , fluoride , xenon , atom (system on chip) , computational chemistry , inorganic chemistry , physics , organic chemistry , computer science , embedded system
Ab initio calculations employing relativistic effective core potentials were carried out to investigate the electronic structure of xenon fluoride molecules. The chemical bonds and geometrical stability of some isoelectronic ions, which have the central atom replaced by iodine, cesium, and barium ions, were also investigated. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 238–245, 2001