An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N=1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions

Sharkey Keeper L<sup>*</sup>; Kirnosov N; Adamowicz Ludwik

doi:10.1063/1.4826450

登录

免费注册

赞收藏引用

科研之友

微信

新浪微博

Facebook

分享链接

An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N=1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions

作者：Sharkey Keeper L^*; Kirnosov N; Adamowicz Ludwik

来源：Journal of Chemical Physics, 2013, 139(16): 164119.

DOI：10.1063/1.4826450

摘要

An algorithm for quantum mechanical variational calculations of bound states of diatomic molecules corresponding to the total angular momentum quantum number equal to one (N = 1) is derived and implemented. The approach employs all-particle explicitly correlated Gaussian function for the wave-function expansion. The algorithm is tested in the calculations of the N = 1, v = 0, ... , 22 states of the HD+ ion.