Application of the vibrational self-consistent field and correlation techniques to the SH/D(Ã)⋯Rg (Rg=Ar, Kr) van der Waals complexes Original Research Article

The vibrational energy levels for the SH/D(Ã)⋯Ar/Kr complexes are computed with the vibrational self-consistent field (VSCF), configuration interaction (CI-VSCF) and direct variational approaches and the results are compared to the previously reported discrete variable representation (DVR) data. The same empirical potential energy surfaces as for the DVR treatment are used. It is concluded that the deviations of the lowest VSCF excitation energies from the reference values do not exceed 2.5%, and the correlation-corrected approach CI-VSCF permits to reduce the errors at least twice at low expenses.