A theoretical study of the radiative transition probabilities and lifetimes of the lowest quartet states of CaN

Abstract

Accurate potential energy curves, dipole moment functions, dissociation energies and spectroscopic constants for three quartet electronic states (X 4Σ −, A 4Π and B 4Σ −) of the CaN molecule are reported with the multireference singles and doubles configuration interaction methodology. Also, are present radiative transition probabilities and lifetimes for the A 4Π–X 4Σ −, B 4Σ −–X 4Σ − and B 4Σ −–A 4Π band systems. The ground state (X 4Σ −) has an equilibrium distance equal to 4.410 a 0 and the dissociation energy is 0.85 eV. The A 4Π has a shorter equilibrium distance equal to 4.142 a 0 and the B 4Σ − has a much longer equilibrium distance, equal to 5.426 a 0. Radiative lifetimes for v ′=0 are predicted to be 27 000, 0.256 and 565 μs for the A 4Π–X 4Σ −, B 4Σ −–X 4Σ − and B 4Σ −–A 4Π band systems, respectively.