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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions
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Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

机译：分子极化率划分为波动电荷和感应原子偶极贡献的数值研究

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摘要

In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed using the finite-difference method for 21 small molecules, using density functional theory. Within nine charge population schemes (Lowdin, Mulliken, Becke, Hirshfeld, CM5, Hirshfeld-I, NPA, CHELPG, MK-ESP) in common use, the charge fluctuation contribution is found to dominate the molecular polarizability, with its ratio ranging from 59.9% with the Hirshfeld or CM5 scheme to 96.2% with the Mulliken scheme. The Hirshfeld-I scheme is also used to compute the other contribution to the molecular polarizability coming from the induced atomic dipoles, and the atomic polarizabilities in eight small molecules and water pentamer are found to be highly anisotropic for most atoms. Overall, the results suggest that (a) more emphasis probably should be placed on the charge fluctuation terms in future polarizable force field development and (b) an anisotropic polarizability might be more suitable than an isotropic one in polarizable force fields based entirely or partially on the induced atomic dipoles.
机译：为了对分子静态极化率（即分子对均匀外部电场的响应）进行详细分析，使用密度泛函理论，使用有限差分法对21个小分子计算了分子极化率。在常用的九种电荷填充方案（Lowdin，Mulliken，Becke，Hirshfeld，CM5，Hirshfeld-I，NPA，CHELPG，MK-ESP）中，发现电荷波动贡献主宰分子极化率，比率范围为59.9。 Hirshfeld或CM5方案的百分比为96.2％，Mulliken方案的百分比为96.2％。 Hirshfeld-I方案还用于计算由诱导的原子偶极子引起的分子极化率的其他贡献，并且发现八个小分子和水五聚体中的原子极化率对于大多数原子而言是高度各向异性的。总体而言，结果表明：（a）在未来极化力场的发展中，应该将重点更多地放在电荷波动项上;（b）在极化力场中，完全或部分基于各向异性的极化率可能比各向同性的极化率更合适。诱发的原子偶极子。

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