Abstract
The potential surfaces for the X2B1 and A2A1 states of PH2 are calculated by means of an ab initio CI method. These results are then used to obtain vibrational levels and wavefunctions for each electronic state in both PH2 and PD2, whereby a two-dimensional treatment of the associated bending modes is carried out; the resulting vibrational frequencies are found to agree with the corresponding experimental findings (where available) to within 25 cm−1 in each case. The discrepancy in the calculated 0–0 transition energy is 0.06 eV and the variation in [Formula: see text] values parallels quite closely that obtained experimentally. Finally the electronic transition moment is calculated as a function of the internuclear angle and this information is combined with the above vibrational wavefunctions to describe the intensity distribution in this electronic system; a maximum intensity is obtained for v2′ = 4 in the bending mode for PH2, in agreement with the observed findings, and is predicted to occur for v2′ = 6 in PD2.
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