TY - JOUR
T1 - The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions
AU - Kurashige, Yuki
AU - Nakano, Haruyuki
AU - Hirao, Kimihiko
PY - 2004/4/15
Y1 - 2004/4/15
N2 - 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 C2ν isomer with a C-C transannular bond (2s) was most stable. Another closed-shell rhomboidal C2ν 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.
AB - 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 C2ν isomer with a C-C transannular bond (2s) was most stable. Another closed-shell rhomboidal C2ν 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.
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U2 - 10.1021/jp031133k
DO - 10.1021/jp031133k
M3 - Article
AN - SCOPUS:2342533222
VL - 108
SP - 3064
EP - 3067
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 15
ER -