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

Original language | English (US) |
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Article number | 104107 |

Journal | The Journal of Chemical Physics |

Volume | 138 |

Issue number | 10 |

DOIs | |

Publication status | Published - Mar 14 2013 |

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### ASJC Scopus subject areas

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

### Cite this

*The Journal of Chemical Physics*,

*138*(10), [104107]. https://doi.org/10.1063/1.4794192