Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (12): 1516-1521. Previous Articles     Next Articles

Original Articles

OCS电子基态势能面与振动光谱的理论研究

卢语晖;周燕子;谢代前;鄢国森   

  1. 四川大学化学系.成都(610064)
  • 发布日期:2000-12-15

Potential energy surface and vibrational spectrum of OCS

Lu Yuhui;Zhou Yanzi;Xie Daiqian;Yan Guosen   

  1. Sichuan Univ, Dept Chem.Chengdu(610064)
  • Published:2000-12-15

A potential energy surface for the electronic ground state of OCS is optimized by means of the self-consistent field-configuration interaction method using the exact vibrational Hamiltonian in the bond length-bond angle coordinates. In the optimization, the LMF optimizer in the non-linear least-squares refinement is employed to fit the recently observed band origins below 8000 cm^-^1. The standard deviation of the final fitting for the 50 vibrational levels is about 0.08 cm^-^1 with the largest deviation of -0.37 cm^-^1. The vibrational energy levels for some isotopomers of OCS are also investigated using the optimized potential and in excellent agreement with the observed values.

Key words: POTENTIAL ENERGY SURFACES, EXCITED STATE, OCS

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