Separation of motions of atomic cores and valence electrons in molecules

摘要: Abstract We perform a semi-empirical separation of the movements cores and valence electrons in molecule, generating coupled equations for movement cores. Far from critical points PES, adiabatic correction depends just on wavefunction. Nonadiabatic effects turn dependent wavefunctions as well can be evaluated by replacing nuclear reduced mass another one lying between atomic masses. A formula effective core based electron populations is introduced. corrections to vibrational levels LiH are reported.