THEORETICAL-STUDY OF THE INTERACTION CUCO+ WITH AR

Authors
BRAGA M ALMEIDA AL TAFT CA
Citation
M. Braga et al., THEORETICAL-STUDY OF THE INTERACTION CUCO+ WITH AR, Journal of molecular structure. Theochem, 362(3), 1996, pp. 359-363
Citations number
27
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
362
Issue
3
Year of publication
1996
Pages
359 - 363
Database
ISI
SICI code
0166-1280(1996)362:3<359:TOTICW>2.0.ZU;2-7
Abstract
Ab initio calculations at the Hartree-Fock level and including correla tion effects using the modified coupled-pair functional method have be en performed in order to investigate the bonding interactions in the A rCuCO+ and CuCOAr+ clusters, Only ArCuCO+ is bound, and the inclusion of correlation effects in this cluster considerably increases the bind ing energy.