Calculation of adiabatic radial and angular-momentum matrix elements using variational wavefunctions for H2+

Abstract

Several adiabatic energy curves and wavefunctions for H2+ are calculated using a variational treatment. The agreement with exact adiabatic energies is excellent. Further, these variational wavefunctions are used to evaluate the radial matrix elements 〈α‖d/dR‖β〉 and the angular-momentum matrix elements 〈α‖iLy‖β〉 which are needed for treating atom–atom collisions by use of expansions in molecular states.