| H2O-H2O分子相互作用势能面的从头算 |
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| 引用本文： | 刘勇,杨维清,朱俊,程艳.H2O-H2O分子相互作用势能面的从头算[J].四川大学学报(自然科学版),2007,44(3):627-632. |
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| 作者姓名： | 刘勇 杨维清 朱俊 程艳 |
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| 作者单位： | 四川大学物理科学与技术学院,成都,610064 |
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| 摘 要： | 我们阐述了基于从头算的H2O-H2O四维分子间势能面(IPS).利用超分子方法MP3理论基准面，计算6305个能量点，用完全均衡校正法消除基组重叠误差.势能曲线特征如井深、势能最小值的位置也做了详细研究，对变化位置的震动频率也做了全面分析.
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| 关 键 词： | 分子间势能 基组重叠误差 |
| 文章编号： | 0490-6756（2007）03-0627-06 |
| 收稿时间： | 1/3/2007 12:00:00 AM |
| 修稿时间： | 2007-01-03 |
A intermolecular potential energy surface for H2O dimer from ab initio calculations |
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| LIU Yong,YANG Wei-qing,ZHU Jun and CHENG Yan.A intermolecular potential energy surface for H2O dimer from ab initio calculations[J].Journal of Sichuan University (Natural Science Edition),2007,44(3):627-632. |
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| Authors: | LIU Yong YANG Wei-qing ZHU Jun and CHENG Yan |
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| Institution: | College of Physical Science and Technology,Sichuan University,College of Physical Science and Technology,Sichuan University,College of Physical Science and Technology,Sichuan University,College of Physical Science and Technology,Sichuan University |
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| Abstract: | A new four-dimensional intermolecular potential energy surface(IPS) for H2O dimer on the basis of ab initio calculations is presented.6305 energy points were calculated with the supermolecular approach MP3 level of theory.Full counterpoise correction has been used to eliminate the basis set superposition error.Characteristics of the potential energy curves,such as well-depth,position of the potential minimum,etc.have been studied in detail.Vibrational frequencies for the variable positions have been completely analysed. |
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| Keywords: | H2O-H2O MP3 H2O-H2O intermolecular potential MP3 basis superposition error |
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