Computational investigation on the ground and low-lying electronic states of PH

Ab initio potential energy curves and transition dipole moments have been calculated for the 16 low-lyingelectronic states including eight triplet states: X3Σ−, 23Σ−, 13Π, 13Δ, 13Σ+, 23Π, 33Σ− and 33Π; three quintet states: 15Σ−,15Π and 25Σ− and five singlet states: 11Σ−, 11Π, 11Δ, 11Σ+ and 21Π of Phosphorus Hydride, PH, using the multireferenceconfiguration interaction method with large active space and basis sets. Potential energy and transition dipolemoments have been computed from 1.0 a0 to 30.0 a0, and were used to calculate average lifetimes of excited statevibrational levels. The spectroscopic parameters of the bound states were determined.

Keywords:

PH , ab initio , potential energy curves , MRCI , dipole moment