Refinement of Nonbonding Interaction Potential Parameters for Methane on the Basis of the Pair Potential Obtained by MP3/6-311G(3d,3p)-Level ab Initio Molecular Orbital Calculations: The Anisotropy of H/H Interaction
Refinement of Nonbonding Interaction Potential Parameters for Methane on the Basis of the Pair Potential Obtained by MP3/6-311G(3d,3p)-Level ab Initio Molecular Orbital Calculations: The Anisotropy of H/H Interaction
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基于 MP3/6-311G(3d,3p) 级从头计算分子轨道计算获得的对势对甲烷非键相互作用势参数的细化：H/H 相互作用的各向异性
DOI：
10.1021/j100058a018
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发表时间：
1994
期刊：
影响因子：
--
通讯作者：
S. Kuwajima
中科院分区：
文献类型：
--
作者：
S. Tsuzuki;T. Uchimaru;K. Tanabe;S. Kuwajima
采用MP3/6- 311 G（3d，3 p）从头算方法计算了132种甲烷二聚体构型的分子间相互作用能.使用三种模型（各向同性氢，各向异性氢，各向异性氢与静电相互作用）拟合非键相互作用参数，重现从头算结果。氢的非键相互作用的各向异性的掺入大幅降低了RMS误差。另一方面，静电相互作用的引入对拟合的改善不大。采用分子动力学方法计算了液态甲烷的密度、蒸发热和自扩散系数
The intermolecular interaction energies of 132 geometrical configurations of methane dimers were calculated by an MP3/6-311G(3d,3p)-level ab initio method. Nonbonding interaction parameters were fitted using three models (isotropic hydrogen, anisotropic hydrogen, and anisotropic hydrogen with electrostatic interaction) to reproduce the ab initio results. The incorporation of the anisotropy of the nonbonding interaction of hydrogen decreased the RMS error drastically. On the other hand, the incorporation of the electrostatic interaction improved the fitting little. The density, heat of evaporation, and self-diffusion coefficient of liquid methane were calculated by molecular dynamics simulations with the second- and the third-model parameters