MOLECULAR MECHANICS PARAMETERS FOR FLUORINE-SUBSTITUTED METHANES FROM AB INITIO QUANTUM CALCULATIONS
MOLECULAR MECHANICS PARAMETERS FOR FLUORINE-SUBSTITUTED METHANES FROM AB INITIO QUANTUM CALCULATIONS
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从头算量子计算得到氟取代甲烷的分子力学参数
DOI：
10.1021/j100032a029
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发表时间：
1995
期刊：
影响因子：
--
通讯作者：
J. Anchell
中科院分区：
文献类型：
--
作者：
B. Palmer;J. Anchell
氟取代甲烷同系物 CH{sub x}F{sub 4-o} 的分子力学参数源自从头算 Hartree-Fock 表面。使用 6-31+G 基组从头计算分子间势能面，并包括使用二阶 Moller-Plesset 微扰理论的相关性。然后执行从头表面到标准分子力学势函数的最小二乘拟合，包括 Lennard-Jones 相互作用加上部分电荷。使用传统的分子动力学模拟计算所得分子力学势的热力学性质，并与实验结果进行比较。然后对分子力学势进行额外的微调，以优化与实验结果的一致性。系统地研究了拟合中包含高能构型的效果。 28 条参考文献、12 张图、14 个标签。
Molecular mechanics parameters for the homologous series of fluorine-substituted methanes, CH{sub x}F{sub 4-o} are derived from ab initio Hartree-Fock surfaces. Ab initio intermolecular potential energy surfaces are calculated using a 6-31+G basis set and include correlation using second-order Moller-Plesset perturbation theory. A least squares fit of the ab initio surface to a standard molecular mechanics potential function, including Lennard-Jones interactions plus partial charges, is then performed. The thermodynamic properties of the resulting molecular mechanics potential are calculated using conventional molecular dynamics simulations and compared to experimental results. Additional fine-tuning of the molecular mechanics potential is then performed to optimize the agreement with experimental results. The effect of including high-energy configurations in the fit is systematically investigated. 28 refs., 12 figs., 14 tabs.