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

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