用第一性原理方法获取周期体系中原子的部分电荷

引用本文: 李亚娜, 吕洋, 周立川, 陈理, 李慎敏. 用第一性原理方法获取周期体系中原子的部分电荷[J]. 物理化学学报, 2010, 26(10): 2793-2800. doi: 10.3866/PKU.WHXB20101009 shu

Citation: LI Ya-Na. Lü Yang. ZHOU Li-Chuan, CHEN Li, LI Shen-Min, Atomic Partial Charges for Periodic Systems from First -Principles Calculations[J]. Acta Physico-Chimica Sinica, 2010, 26(10): 2793-2800. doi: 10.3866/PKU.WHXB20101009 shu

用第一性原理方法获取周期体系中原子的部分电荷

通讯作者: 陈理, ; 李慎敏, shenmin@dl.cn

基金项目:
国家自然科学基金(20973027, 20633050) 和辽宁省高等学校优秀人才支持计划项目(2007R02)资助 (20973027, 20633050) 和辽宁省高等学校优秀人才支持计划项目(2007R02)

摘要:

利用量子化学软件包Crystal 计算了立方周期性边界条件下液态水体系的静电势(ESP) 和静电场(EF). 在此基础上, 提出了一种由第一性原理方法获取周期体系中原子的部分电荷的快捷方法. 该方法把由周期性边界条件引入的平均静电势准φ^mean作为一个拟合参数, 通过对第一性原理静电势与Ewald 加和法静电势的最小二乘法拟合而实现. 值得说明的是, 比较静电势与静电场拟合方法, 前者的相对拟合误差仅为2%-3%, 比后者小一个数量级. 考察了四种电荷限制条件下, 静电势、静电场拟合的水分子原子部分电荷及偶极矩的分布情况.

关键词:

English

Atomic Partial Charges for Periodic Systems from First -Principles Calculations

1.
Liaoning Key Laboratory of Bio -Organic Chemistry, Dalian University, Dalian 116622, Liaoning Province, P. R. China

Corresponding author: , ; , shenmin@dl.cn

Received Date: 24 April 2010
Available Online: 27 September 2010
Fund Project:
国家自然科学基金(20973027, 20633050) 和辽宁省高等学校优秀人才支持计划项目(2007R02)资助

Abstract:

We calculated the electrostatic potential (ESP) and electric field (EF) of periodic liquid water systems using the quantum chemistry software package, Crystal. We proposea method to obtain atomic partial charges rapidly for periodic systems based on first-principles calculations. In this method, the average electrostatic potential φ^mean, which is introduced to meet the periodic boundary condition, is taken as a parameter during the least squares fitting of the ESP from first-principles calculations and used in the Ewald summation. A comparison of the two methods, i.e., ESP and EF fitting, reveals that the relative root mean-square deviation (RMS) of the former method is only 2%-3%, which is one order of magnitude smaller than that of the latter method. In addition, the distribution of the derived atomic partial charges and dipole moments for the water system are discussed using four charge restrained fits.

Key words:

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

用第一性原理方法获取周期体系中原子的部分电荷

通讯作者: 陈理, ; 李慎敏, shenmin@dl.cn

English

Atomic Partial Charges for Periodic Systems from First -Principles Calculations

Corresponding author: , ; , shenmin@dl.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

用第一性原理方法获取周期体系中原子的部分电荷

通讯作者: 陈理, ; 李慎敏, shenmin@dl.cn

English

Atomic Partial Charges for Periodic Systems from First -Principles Calculations

Corresponding author: , ; , shenmin@dl.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

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