| CASSCF方法对H2O＋激发态势能面的研究 |
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| 引用本文： | 王珺,郭迎春,杨晓华,吴升海,刘煜炎,陈扬骎.CASSCF方法对H2O＋激发态势能面的研究[J].物理化学学报,2004,20(8):877-881. |
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| 作者姓名： | 王珺 郭迎春 杨晓华 吴升海 刘煜炎 陈扬骎 |
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| 作者单位： | Key Laboratory of Optical and Magnetic Resonance Spectroscopy, Department of Physics, East China Normal University, Shanghai 200062 |
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| 基金项目： | 国家自然科学基金资助项目(10174020，10204007)，上海市重点学科资助项目~~ |
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| 摘 要： | 采用Gaussian 98程序中的CASSCF（完全活性空间自洽场）计算了H2O＋激发态的势能面，并对计算结果进行拟合，得到了势能曲面的解析表达式.作者对活性空间和基组的选取做了分析，并将得到的势能面与广泛使用的MRD-CI结果进行了比较，结果基本一致.
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| 关 键 词： | 量化计算 完全活性空间（CAS） 分子轨道 势能面 Gaussian 98程序 |
| 收稿时间： | 2004-01-06 |
| 修稿时间： | 2004年1月6日 |
Quantum Chemical Calculation of the Excited State Potential Energy Surface of H2O+ Using the CASSCF Method |
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| 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(8):877-881. |
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| Authors: | Wang Jun Guo Ying-Chun Yang Xiao-Hua Wu Sheng-Hai Liu Yu-Yan Chen Yang-Qin |
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| Affiliation: | Key Laboratory of Optical and Magnetic Resonance Spectroscopy, Department of Physics, East China Normal University, Shanghai 200062 |
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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 agreesvery well with the result from MRD-CI method. |
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| Keywords: | Quantum calculation Complete active space(CAS) Molecular orbitals Potential energy surface Gaussian 98 program |
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