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 language||English (US)|
|Journal||Journal of Chemical Physics|
|State||Published - Mar 14 2013|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry