Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds
Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds
复制标题
DOI：
10.1063/1.1290612
复制
发表时间：
2000-10-08
影响因子：
4.4
通讯作者：
Molins, E
中科院分区：
文献类型：
--
作者：
Espinosa, E;Molins, E
通过添加一组 83 个 X-H ... O 氢键 (X=C, N, O) 的局域电子动能 (G(CP)) 和势能 (V-CP) 能量密度依赖性 (E-CP=G(CP)+V-CP)，获得了 H ... O 相互作用的 (3,-1) 临界点 (CP) 处的总电子能量密度与原子间距离 (E-CP) 的相关性。 E-CP 函数通过比例关系 U=-upsilon 与相互作用势相关。 E-CP，upsilon 是体积单位的正常数。基于 G(C)P 和 V-CP 功能，所提出的 H ... O 相互作用势已成功根据多种物理和化学性质进行了检查。 U 函数的行为已与 Morse 和 Buckingham 型势进行了比较，当它们被限制为具有相同的三个参数时，它们之间几乎完美匹配：势阱深度 U-0、其位置 r(0) 以及势函数在 r(0) 处的曲率。由此产生的 U(r) 函数可简单地通过两个指数项相加来描述：U(r)=49 100 exp(-3.6r)-11 800 exp(-2.73r)，其中 U 的单位为 kJ/mol，r 为 A 中的 H ... O 距离。(C) 2000 美国物理研究所。 [S0021-9606(00)30838-8]。
The dependence of the total electron energy density at the (3,-1) critical point (CP) of the H ... O interaction against the interatomic distance (E-CP) has been obtained by the addition of the local electron kinetic (G(CP)) and potential (V-CP) energy densities dependences (E-CP=G(CP)+V-CP) for a set of 83 X-H ... O hydrogen bonds (X=C, N, O). The E-CP function has been related to the interaction potential by means of a proportionality relationship U=-upsilon . E-CP, upsilon being a positive constant in volume units. Based on the G(C)P and V-CP functionalities, the proposed H ... O interaction potential has been successfully checked against several physical and chemical properties. The behavior of the U function has been compared to Morse and Buckingham-type potentials, leading to an almost perfect matching between all of them when they were constrained to have the same three parameters: the potential well depth U-0, its position r(0), and the curvature of the potential function at r(0). The resulting U(r) function is simply described by the addition of two exponential terms: U(r)=49 100 exp(-3.6r)-11 800 exp(-2.73r), where U is in kJ/mol and r is the H ... O distance in A. (C) 2000 American Institute of Physics. [S0021-9606(00)30838-8].