A theoretical study on low-lying electronic states and spectroscopic properties of PH

Abstract

The low-lying electronic states (X3∑-, a1Δ, b1Σ+, A3Π, c1Π and 5∑-) of the PH species correlating with the first three dissociation channels have been investigated at the MRCI+Q/aug-cc-PV5Z level of theory. Accurate adiabatic potential energy curves and spectroscopic constants (Te, Re, ωeχe, ωe, Be, De) of these electronic states have been reported. Effect of the spin–orbit coupling on the A3Π and 5∑- states of the PH has been calculated, which lead to the spin–orbit-induced predissociation of the A3Π state. Electronic transition moment, Einstein coefficients and Franck–Condon factors for the A3Π − X3∑- system have been calculated. Dipole moment functions (μe) and radiative lifetime (τv′) for the A3Π state has also been determined. The radiative lifetime for A3Π − X3∑- transition is computed and compared with the available data.