Chem. J. Chinese Universities ›› 2004, Vol. 25 ›› Issue (2): 313.

• Articles • Previous Articles     Next Articles

Theoretical Study on Structures and Stabilities of Molecule SiCS

CHEN Guang-Hui1,2, HUANG Xu-Ri1, SUN Chia-Chung1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Chemistry, Mudanjiang Normal College, Mudanjiang 157012, China
  • Received:2003-10-13 Online:2004-02-24 Published:2004-02-24

Abstract: The singlet and triplet PESs of SiCS were investigated by the DFT, QCISD and CCSD(T) levels. At the QCISD level, it is shown that total five minimum isomers are connected by 3 transitional states. The global minima is a linear triplet isomer SiCS 31 followed by a second low-lying singlet linear SiCS(11) and a cyclic isomer cSiCS(12).

Key words: B3LYP, SiCS, Isomers, Potential surface, Structure

CLC Number: 

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