THEORETICAL-STUDY OF SCCO2+

Authors
SODUPE M BRANCHADELL V OLIVA A BERTRAN J
Citation
M. Sodupe et al., THEORETICAL-STUDY OF SCCO2+, International journal of quantum chemistry, 63(2), 1997, pp. 523-528
Citations number
37
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
63
Issue
2
Year of publication
1997
Pages
523 - 528
Database
ISI
SICI code
0020-7608(1997)63:2<523:TOS>2.0.ZU;2-E
Abstract
The structure, binding energy, and Vibrational frequencies have been d etermined for ScCO2+. The inserted OSc+CO structure in the (1)A' state is the most stable isomer and Lies 43.2 kcal/mol below the ground-sta te Sc+ + CO2 asymptote. The linear eta(1)-OSc+-OCO (3) Delta state is bound by a charge-quadrupole interaction and has a binding energy of 1 3.9 kcal/mol. (C) 1997 John Wiley & Sons, Inc.