A separable method for the calculation of dispersion and induction energy damping functions with applications to the dimers arising from He, Ne and HF
A separable method for the calculation of dispersion and induction energy damping functions with applications to the dimers arising from He, Ne and HF
复制标题
计算色散和感应能量阻尼函数的可分离方法，并应用于 He、Ne 和 HF 产生的二聚体
DOI：
--
复制
发表时间：
1987
期刊：
影响因子：
--
通讯作者：
W. J. Meath
中科院分区：
文献类型：
--
作者：
P. Knowles;W. J. Meath
讨论了二阶非展开色散能和感应能的可分离评价方法，以及相关的阻尼函数，并将其应用于基态He、Ne和HF产生的二聚体。该方法基于分子间库仑算符的部分波傅立叶分析和Pade近似技术，代表了早期原子工作的延伸，特别为分子设计。推广只是部分成功，对于表现为R-n的非扩展能量特别有用，随着R的增加，相对较低的n = 6,8,10，…，并且不是强各向异性。用这些例子来讨论我们的方法的有效性，并为理解和构建所研究物种的势能函数提供相关信息。
A separable method for the evaluation of second order non-expanded dispersion and induction energies, and the associated damping functions, is discussed with applications to the dimers arising from ground state He, Ne and HF. The method is based on a partial wave Fourier analysis of the intermolecular Coulomb operator and on Pade approximant techniques, and represents an extension, designed particularly for molecules, of earlier work for atoms. The extension is only partially successful and is particularly useful for non-expanded energies that behave as R-n , with relatively low n = 6, 8, 10, …, as R increases and that are not strongly anisotropic. The examples are used to give a discussion of the usefulness of our method and also provide information relevant for understanding and constructing potential energy functions for the species studied.