Abstract
Three-dimensional potential-energy functions for the X 1A1 and Ã1B1 states of PH2+ have been derived from extensive ab initio multi-reference configuration interaction (MRCl) calculations. Spectroscopic constants and quartic force fields have been derived from the potential-energy functions by second-order perturbation theory. These data are believed to be reasonable predictions for this molecular ion for which there is little experimental data. Rovibrational levels have been calculated by a variational method up to 10 000 cm–1 for the ground state and up to 8000 cm–1 for the excited state. Coriolis coupling and Fermi and Darling–Dennison resonances have been investigated in detail.
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