THEORY OF THE D(10)-D(10) CLOSED-SHELL ATTRACTION .1. DIMERS NEAR-EQUILIBRIUM

Citation
P. Pyykko et al., THEORY OF THE D(10)-D(10) CLOSED-SHELL ATTRACTION .1. DIMERS NEAR-EQUILIBRIUM, Chemistry, 3(9), 1997, pp. 1451-1457
Citations number
43
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry
Journal title
Chemistry → ACNP
ISSN journal
0947-6539
Volume
3
Issue
9
Year of publication
1997
Pages
1451 - 1457
Database
ISI
SICI code
0947-6539(1997)3:9<1451:TOTDCA>2.0.ZU;2-A
Abstract
We study the dependence of the aurophilic attraction (Au-1-Au-1) in pe rpendicular model systems of the type [(ClAuPH3)(2)] on the ab initio method, basis set and different pseudopotentials used, and on relativi ty. The effects of varying the ''halogen'' (X = F, H, Cl, Me, Br, -C=C H, I), the ''phosphine'' (L = PH3, PMe3-N=CH) and the metal (M = Cu, A g, Au) on the M-M' interaction of the [(XML)(2)] dimer are also studie d. The depth of the interaction potential increases with the softness of the group X. It decreases by 27% for M = Au, X = Cl and L = PH3 if relativistic effects are omitted at fixed geometry.