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

• Published in: Chemical physics letters 2003-06, Vol.375 (1), p.9-16
• Main Authors: Pelegrini, Marina, Roberto-Neto, Orlando, Machado, Francisco B.C.
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Exact sciences and technology; Intensities and shapes of molecular spectral lines and bands; Molecular properties and interactions with photons; Oscillator and band strengths, lifetimes, transition moments, and franck-condon factors; Physics
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/S0009-2614(03)00772-3

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.