Energy-preeminent isomer of the Ca-3(PO4)(2) cluster

Authors
Treboux, G Kanzaki, N Onuma, K Ito, A
Citation
G. Treboux et al., Energy-preeminent isomer of the Ca-3(PO4)(2) cluster, J PHYS CH A, 103(40), 1999, pp. 8118-8120
Citations number
11
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
40
Year of publication
1999
Pages
8118 - 8120
Database
ISI
SICI code
1089-5639(19991007)103:40<8118:EIOTCC>2.0.ZU;2-H
Abstract
The potential energy surface associated with the Ca-3(PO4)(2) cluster has b een systematically studied through ab initio calculations. An isomer with D -3h symmetry was found to have the lowest energy. It has die distinct featu re that each calcium atom is surrounded by four oxygen atoms. The energy se paration between this isomer and the closest local minimum is 82 Kcal/mol.