标题: AIM分析中的各种密度 [打印本页] 作者Author: 虎王 时间: 2015-10-3 10:06 标题: AIM分析中的各种密度 在Multiwfn的AIM分析中，可以给出如下信息：
Density of all electrons: 0.1838080460E-01
Lagrangian kinetic energy G(r): 0.1000234012E-01
Hamiltonian kinetic energy K(r): 0.5710282587E-02
Potential energy density V(r): -0.1571262271E-01
而文献Chem. Eur. J. 2012, 18,3032–3042中有如下一段话：
Varadwaj and Marques have suggested that the ratio of the potential-energy density |Vc| and the kinetic-energy density Gc at the critical point can be used to characterize a bond in a better fashion. When |Vc| /Gc <1, interactions in a chemical system are characteristic of closed-shell interactions; those with |Vc|/Gc >2 are typically covalent interactions; and when 1< |Vc|/Gc <2, they are of intermediate character.