Linear triplet SiC3 and SiC5: Results of coupled cluster calculations

Authors
Botshwina, P Oswald, R
Citation
P. Botshwina et R. Oswald, Linear triplet SiC3 and SiC5: Results of coupled cluster calculations, Z PHYS CHEM, 215, 2001, pp. 393-400
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
ISSN journal
09429352 → ACNP
Volume
215
Year of publication
2001
Part
3
Pages
393 - 400
Database
ISI
SICI code
0942-9352(2001)215:<393:LTSASR>2.0.ZU;2-E
Abstract
Partially restricted coupled cluster calculations involving connected tripl e substitutions have been carried out for linear SiC3 and SiC5 in their (3) Sigma (-) electronic states. Both species are of substantial interest to in terstellar cloud chemistry. Accurate equilibrium structures are established and the equilibrium dipole moments of linear SiC3 and SiC5 are predicted t o be -4.49 D and -6.20 D. with the positive ends of the dipoles at the sili con sites. Various spectroscopic constants are predicted for different isot opomers of SiC3.