Abstract
The potential energy curves (PECs) of 28 Λ–S states of the phosphors mononitride cation have been constructed by using the internally contracted multireference configuration interaction (icMRCI) method plus Davidson correction (+Q). The effect of core correlation and scalar relativistic treatment of electron, and the basis-set extrapolation to the complete basis set limit are considered. The spin–orbit coupling is computed via the full Breit-Pauli Hamiltonian. The transition dipole moments (TDMs) for the dipole-allowed and spin-forbidden transitions are calculated. Utilizing the PECs and TDMs, the spectroscopic and transition properties of bound states are then evaluated. The current spectroscopic parameters, vibrational band origins, Einstein coefficients, and Franck-Condon factors well match the available measured values. And the radiative lifetimes for most excited states are estimated for the first time. These results can be useful in the analysis and assignment of molecular spectra or as guidelines for detecting these states spectroscopically.
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