CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2010, Vol. 27 ›› Issue (3): 457-462.

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Potential Energies of OH Ground State and the First Excited State

HUANG Duohui1, ZHANG Haiying2, WANG Fanhou1, ZHU Zhenghe3   

  1. 1. Key Laboratory of Computational Physics, Yibin University, Yibin 644007, China;
    2. Department of Chemistry and Chemical Engineering, Yibin University, Yibin 644007, China;
    3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2009-02-08 Revised:2009-07-02 Online:2010-05-25 Published:2010-05-25

Abstract: MRCI method with aug-cc-Pvtz,aug-cc-pVQZ,cc-pV5Z,6-311 ++ g(d,p) and 6-311 ++ g(3df,3pd) basis sets is used to calculate potential curves of OH ground state and the first excited state.Murrell-Sorbie potential functions are fitted.Force constants and spectroscopic data are obtained.Our results are in agreement with experimental values.

Key words: MRCI, OH, potential function, spectroscopic data

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