AB-INITIO CALCULATIONS ON (MGO)(N), (CAO)(N), AND (NACL)(N) CLUSTERS (N=1-6)

Authors
MALLIAVIN MJ COUDRAY C
Citation
Mj. Malliavin et C. Coudray, AB-INITIO CALCULATIONS ON (MGO)(N), (CAO)(N), AND (NACL)(N) CLUSTERS (N=1-6), The Journal of chemical physics, 106(6), 1997, pp. 2323-2330
Citations number
23
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
106
Issue
6
Year of publication
1997
Pages
2323 - 2330
Database
ISI
SICI code
0021-9606(1997)106:6<2323:ACO((A>2.0.ZU;2-S
Abstract
We report preliminary results of ab initio calculations on (NaCl)(n), (MgO)(n), and (CaO)(n) clusters for n=1-6. We determine the isomers an d the structure of various neutral clusters. Their relative stabilitie s are studied by analyzing their binding energies and their dissociati on energies. As a particular behavior of (MgO)(n) is observed for n=3 and n=6, the bondings of (MgO)(3), (CaO)(3), and (NaCl)(3) are studied . (C) 1997 American Institute of Physics.