STRUCTURE AND PROPERTIES OF DISILYNE

Citation
Mm. Huhn et al., STRUCTURE AND PROPERTIES OF DISILYNE, The Journal of chemical physics, 98(9), 1993, pp. 7107-7112
Citations number
28
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
98
Issue
9
Year of publication
1993
Pages
7107 - 7112
Database
ISI
SICI code
0021-9606(1993)98:9<7107:SAPOD>2.0.ZU;2-#
Abstract
The ground state of disilyne, Si2H2, has been studied using state of t he art methodology. In particular a quartic force field has been deter mined at the self-consistent field level, and the geometry has been op timized with large basis sets at the Moller-Plesset second order level , at the Brueckner doubles coupled cluster level and with Kohn-Sham de nsity functional theory. Our best calculations give excellent agreemen t with observed data for the rotational constants. The very intense nu 3 mode is predicted to lie near 1090 cm-1.