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Citation: Wang Jun, Guo Ying-Chun, Yang Xiao-Hua, Wu Sheng-Hai, Liu Yu-Yan, Chen Yang-Qin. Quantum Chemical Calculation of the Excited State Potential Energy Surface of H₂O^＋ Using the CASSCF Method[J]. Acta Physico-Chimica Sinica, ;2004, 20(08): 877-881. doi: 10.3866/PKU.WHXB20040819 shu

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

1.
Key Laboratory of Optical and Magnetic Resonance Spectroscopy, Department of Physics, East China Normal University, Shanghai　200062

Received Date: 6 January 2004
Available Online: 15 August 2004

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.
- Quantum calculation;Complete active space(CAS);Molecular orbitals;　Potential energy surface;Gaussian 98 program
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Quantum Chemical Calculation of the Excited State Potential Energy Surface of H2O＋ Using the CASSCF Method

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通讯作者: 陈斌, bchen63@163.com

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