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

Keeper L. Sharkey, Nikita Kirnosov, Ludwik Adamowicz

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

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 2F state of the two main isotopes of the lithium atom, 7Li and 6Li.

Original languageEnglish (US)
Article number104107
JournalJournal of Chemical Physics
Volume138
Issue number10
DOIs
StatePublished - Mar 14 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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