Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (08): 877-881.doi: 10.3866/PKU.WHXB20040819

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Quantum Chemical Calculation of the Excited State Potential Energy Surface of H2O＋ Using the CASSCF Method

Wang Jun;Guo Ying-Chun;Yang Xiao-Hua;Wu Sheng-Hai;Liu Yu-Yan;Chen Yang-Qin   

  1. Key Laboratory of Optical and Magnetic Resonance Spectroscopy, Department of Physics, East China Normal University, Shanghai　200062
  • Received:2004-01-06 Revised:2004-03-16 Published:2004-08-15
  • Contact: Guo Ying-Chun E-mail:ycguo@phy.ecnu.edu.cn

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Abstract: The excited potential surface of H2O＋ is calculated using CASSCF method with Gaussian98 program, and then fitted to an analytical expression. At the same time, the selections of the complete active space (CAS) and the basis sets are discussed during CASSCF calculation. The potential surface obtained agrees very well with the result from MRD-CI method.

Key words: Quantum calculation, Complete active space(CAS), Molecular orbitals, 　Potential energy surface, Gaussian 98 program