The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions

Yuki Kurashige, Haruyuki Nakano, Kimihiko Hirao

研究成果: ジャーナルへの寄稿学術誌査読

12 被引用数 (Scopus)

抄録

The most stable structure of the SiC3 molecule has been investigated using second-order perturbation theory with general multiconfiguration self-consistent field reference functions (GMC-PT) and Dunning's augmented correlation-consistent polarized valence quadruple-ζ (aug-cc-pVQZ) basis set. The results showed that a closed-shell rhomboidal C isomer with a C-C transannular bond (2s) was most stable. Another closed-shell rhomboidal C isomer with a Si-C transannular bond (3s) and a linear triplet Si-C-C-C isomer (1t) was less stable by 5.3 and 6.7 kcal/mol, respectively, at the geometries optimized by the coupled cluster singles, doubles, and perturbative triples (CCSD(T)) method and the correlation-consistent polarized core-valence quadruple-zeta; (cc-pCVQZ) basis set, and by 9.0 and 9.9 kcal/mol, respectively, at the geometries optimized by the fully optimized reaction space self-consistent field (FORS-SCF) method and the 6-31G(d) basis set.

本文言語英語
ページ(範囲)3064-3067
ページ数4
ジャーナルJournal of Physical Chemistry A
108
15
DOI
出版ステータス出版済み - 4月 15 2004
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 物理化学および理論化学

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