The doubly excited 1Σ+g and 3Σ+u states of the H2 molecule converging to the H(n=2)+H(n'=2) limit have been calculated using explicitly correlated basis functions, giving accurate results out to a nuclear separation sufficiently large to apply asymptotic expansions for the potential energy. The autoionization widths have been obtained using the complex-scaling method. For nuclear separations larger than 22 a.u., asymptotic expressions for the interaction energies have been obtained from perturbation theory.
Physical Review A
- Pub Date:
- April 2002
- Theory of electronic structure electronic transitions and chemical binding;
- Interatomic and intermolecular potentials and forces potential energy surfaces for collisions