First-principle interatomic potentials for the carbon monoxide—platinum reaction

✍ Scribed by S. Roszak; K. Balasubramanian

• Book ID: 103034456
• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 376 KB
• Volume: 212
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)87123-k

✦ Synopsis

A general method for generating atom-atom potentials, which reproduce ab initio potential curves for some geometrical rearrangements, is presented. Pairwise potentials are derived from reliable large scale complete active space multi-configuration selfconsistent field (CASSCF) calculations. The reaction of carbon monoxide with a platinum atom has been selected as a test case.

The interaction eneties calculated from these atom-atom potentials are compared with our ab initio CASSCF calculations in-&ding many-body effects.