THEORETICAL-STUDY OF THE CO INTERACTION WITH THE CR(110) SURFACE

Authors
PAVAO AC HAMMOND BL SOTO MM LESTER WA TAFT CA
Citation
Ac. Pavao et al., THEORETICAL-STUDY OF THE CO INTERACTION WITH THE CR(110) SURFACE, Surface science, 323(3), 1995, pp. 340-344
Citations number
8
Categorie Soggetti
Chemistry Physical
Journal title
Surface science → ACNP
ISSN journal
00396028
Volume
323
Issue
3
Year of publication
1995
Pages
340 - 344
Database
ISI
SICI code
0039-6028(1995)323:3<340:TOTCIW>2.0.ZU;2-X
Abstract
We have optimized Cr2CO and Cr4CO cluster representations of CO on a C r(110) surface using effective core potentials. Calculated total energ ies, optimized geometries, Mulliken charge transfer and overlap popula tions as well as CO stretching frequencies are analyzed and compared w ith available experimental data.