Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (8): 1291.

• Articles • Previous Articles     Next Articles

Theoretical Study for Potential Energy Surface and Vibrational Excited States of CO2

LU Yu-Hui1, XIAN Hui1,2, XIE Dai-Qian1, YAN Guo-Sen1   

  1. 1. Department of Chemistry, Sichuan University, Chengdu 610064, China;
    2. Department of Chemistry, Xiamen University, Xiamen 361005, China
  • Received:1998-05-13 Online:1999-08-24 Published:1999-08-24

Abstract: The potential energy surface for the electronic ground state of the CO2 molecule was optimized by using the self-consistent field-configuration interaction method and involving the 49 observed vibrational energy levels below 20000 cm-1. The root-mean-square error of this fitting is 1.50 cm-1. The rovibrational energy levels for the Σ and Π vibrational states are calculated to test the refined potential.

Key words: CO2, Potential energy surface, Vibrational excited state

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