Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model
Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model
复制标题
分子溶质的解析导数 I. 可极化连续介质模型中关于外部参数的 Hartree-Fock 能量一阶导数。
DOI：
10.1063/1.466842
复制
发表时间：
1994
影响因子：
4.4
通讯作者：
J. Tomasi
中科院分区：
文献类型：
--
作者：
R. Cammi;J. Tomasi
本文给出了分子溶质溶液的自由能对介电常数和确定空腔大小的参数的导数的解析表达式。这些衍生物是指一个版本的模型，描述溶质在从头算哈特里-福克水平（以及在经典水平）放置在一个空腔内再现分子形状。注意适当描述的边界条件，确定的积分值的表观电荷传播的空腔表面上。
Analytical expressions for the derivatives of the free energy of solution of molecular solutes with respect to the dielectric constant and to a parameter defining the size of the cavity are here presented. These derivatives refer to a version of the model that describes solutes at ab initio Hartree–Fock level (as well as at the classical level) placed within a cavity reproducing the molecular shape. Attention is paid to the appropriate description of the boundary conditions which determine the integral value of the apparent charge spread on the cavity surface.