Chem. J. Chinese Universities

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Forecasting for the Stable Isomers of [C,O,S] System

ZHOU Zhong-Jun, LIU Hui-Ling, HUANG Xu-Ri*, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China
  • Received:2007-08-30 Revised:1900-01-01 Online:2008-08-10 Published:2008-08-10
  • Contact: HUANG Xu-Ri

Abstract: The singlet and triplet PESs of COS were investigated by DFT, QCISD, and CCSD(T) levels. At the QCISD level of theory, it is shown that a total of six minimum isomers are connected by four transitional states. Through an analysis of thermodynamic and kinetic stabilities, there is only a linear singlet isomer 11(O—C—S) located as the global state.

Key words: Density functional theory, COS, Isomer, Potential energy surface(PES)

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