An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L=3 using all-electron explicitly correlated Gaussian basis functions

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

来源：Journal of Chemical Physics, 2013, 138(10): 104107.

DOI：10.1063/1.4794192

A new algorithm for quantum-mechanical nonrelativistic calculation of the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for atoms with an arbitrary number of s electrons and with three p electrons, or one p electron and one d electron, or one f electron is developed and implemented. In particular the implementation concerns atomic states with L = 3 and M = 0. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. The approach is employed to perform test calculations on the lowest F-2 state of the two main isotopes of the lithium atom, Li-7 and Li-6.

• 出版日期2013-3-14