Abstract
INDO and configuration interaction calculations for the electronic excited states of the HPO molecule are reported. The calculated energies of n→π and n→π* transitions are compared with ab initio results. The bands in the green emission spectrum of HPO resulting from the lowest excited electronic state are identified as originating from 0->0 pure electronic, and 0→1, and 1 → 0 transitions involving P=O stretching and HPO bending modes of vibration. The calculation also indicates the existence of an electronic state close to the lowest excited state with similar symmetry (A″).
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