用于模拟分子晶体中静电作用的电场衍生点电荷。
Electric field-derived point charges to mimic the electrostatics in molecular crystals.
作者信息
Whitten Andrew E, McKinnon Joshua J, Spackman Mark A
机构信息
Chemistry, University of New England, Armidale NSW 2351, Australia.
出版信息
J Comput Chem. 2006 Jul 30;27(10):1063-70. doi: 10.1002/jcc.20419.
Because of the way the electrostatic potential is defined in a crystal, it is not possible to determine potential-derived charges for atoms in a crystal. To overcome this limitation, we present a novel method for determining atomic charges for a molecule in a crystal based on a fit to the electric field at points on a surface around the molecule. Examples of fits to the electric field at points on a Hirshfeld surface, using crystal Hartree-Fock electron densities computed with a DZP basis set are presented for several organic molecular crystals. The field-derived charges for common functional groups are transferable, and reflect chemical functionality as well as the subtle effects of intermolecular interactions. The charges also yield an excellent approximation to the electric field surrounding a molecule in a crystal for use in cluster calculations on molecules in solids.
由于晶体中静电势的定义方式，无法确定晶体中原子的电势衍生电荷。为克服这一限制，我们提出了一种基于对分子周围表面上各点电场的拟合来确定晶体中分子原子电荷的新方法。针对几种有机分子晶体，给出了使用DZP基组计算的晶体哈特里-福克电子密度对赫希菲尔德表面上各点电场进行拟合的示例。常见官能团的场衍生电荷是可转移的，反映了化学官能性以及分子间相互作用的微妙影响。这些电荷还能很好地近似晶体中分子周围的电场，用于固体中分子的团簇计算。
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