Linear triplet SiC3 and SiC5: Results of coupled cluster calculations

被引：12

作者：

Botschwina, P. ^{[1
]}

Oswald, R. ^{[1
]}

机构：

[1] Institut für Physikalische Chemie, Universität Göttingen, Tammannstraße 6, D-37077 Göttingen, Germany

来源：

| 2001年 / Oldenbourg Wissenschaftsverlag GmbH卷 / 215期

关键词：

Silicon compounds - Equilibrium constants - Cluster analysis - Dipole moment;

D O I：

10.1524/zpch.2001.215.3.393

中图分类号：

学科分类号：

摘要：

Partially restricted coupled cluster calculations involving connected triple substitutions have been carried out for linear SiC3 and SiC5 in their 3∑- electronic states. Both species are of substantial interest to interstellar cloud chemistry. Accurate equilibrium structures are established and the equilibrium dipole moments of linear SiC3 and SiC5 are predicted to be -4.49 D and -6.20 D, with the positive ends of the dipoles at the silicon sites. Various spectroscopic constants are predicted for different isotopomers of SiC3. © by Oldenbourg Wissenschaftsverlag, München.

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