AB-INITIO THEORETICAL-STUDY ON GEOMETRIES, CHEMICAL BONDING, AND INFRARED AND ELECTRONIC-SPECTRA OF THE M2O72- (M = CR, MO, W) ANIONS

Authors
MESTRES J DURAN M MARTINZARZA P DELAROSA EM GILI P
Citation
J. Mestres et al., AB-INITIO THEORETICAL-STUDY ON GEOMETRIES, CHEMICAL BONDING, AND INFRARED AND ELECTRONIC-SPECTRA OF THE M2O72- (M = CR, MO, W) ANIONS, Inorganic chemistry, 32(22), 1993, pp. 4708-4713
Citations number
47
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Inorganic chemistry → ACNP
ISSN journal
00201669
Volume
32
Issue
22
Year of publication
1993
Pages
4708 - 4713
Database
ISI
SICI code
0020-1669(1993)32:22<4708:ATOGCB>2.0.ZU;2-F
Abstract
An ab initio SCF theoretical study has been carried out on the optimiz ed geometries, atomic populations, electron densities, and infrared/el ectronic spectra of the M2O72- anions (M = Cr, Mo, W) using various ba sis sets of different quality. The results concerning geometrical arra ngements and electron densities are analyzed and rationalized, and the most important bands of infrared and electronic spectra are assigned and compared with experiment. Theoretical results are in fair agreemen t with experimental data, when available, and serve as predictions oth erwise.