The lowest order relativistic corrections for the hydrogen molecule

摘要

We have calculated the lowest order relativistic corrections for the X ~1σg+, B ~1σu+, a ~3σg+, b ~3σu+, I ~1π _g, C ~1π _u, i ~3π _g, c ~3π _u, J ~1δ _g, and j ~3δ _g states of the hydrogen molecule using variational Monte Carlo methods and compact, explicitly correlated trial wavefunctions. Our values are in good agreement with earlier calculations on the X ~1σg+ and B ~1σu+ states. For the other states, our work provides the first estimate of these properties.