A complete nonrelativistic Hamiltonians for the LiH and LiD systems was investigated. The adiabatic electron affinities of LiH and LiD were 0.342±0.012 eV for the former and 0.337±0.012 eV for the latter system. The ground state noadiabatic wave functions were optimized for the systems expanding them in terms of n-particles explicity. With 3600 functions in the expansion the lowest ever ground state energies of LiH, LiD, LiH - and LiH - were obtained.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry