Ab initio MO studies of neutral and anionic SiCn clusters (n=2-5)

Motoki Gomei, Reiko Kishi, Atsushi Nakajima, Suehiro Iwata, Koji Kaya

研究成果: Article査読

50 被引用数 (Scopus)

抄録

The geometries and energies of SiCn and SiCn (n=2-5) were investigated with ab initia calculations including electron correlation effects with the MP2/6-31G* method, followed by MP4 and CCSD(T) single-point calculations to determine the most stable isomers. The adiabatic electron affinities (AEA) were evaluated with the ΔMP4 method. Because of the complexity of the electronic structure of SiC2, its AEA was calculated at the CCSD(T)/aug cc-pVTZ//CCSD(T)/aug cc-pVDZ level of approximation. For the neutral SiCn clusters, the isomer having a triplet ground state has large EA, whereas the isomer having a singlet ground state has small EA. This is attributed to the bonding character between Si and C atoms in the orbital occupied by the extra electron. The calculated EA was used to assign the photoelectron spectra of SiCn- reported previously. Furthermore, the effects of Renner-Teller splitting for the linear isomers of anions are discussed.

本文言語English
ページ(範囲)10051-10061
ページ数11
ジャーナルJournal of Chemical Physics
107
23
DOI
出版ステータスPublished - 1997 12 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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