MRSDCI study of the two lower-lying doublet electronic states of the BeB, MgB, and CaB molecules.

Potential energy curves, dipole and transition moment functions, spectroscopy constants, radiative transition probabilities, and lifetimes for the two lower-lying doublet states (X2Π and A2Σ+) of the BeB, MgB, and CaB molecules are reported with multireference singles and doubles configuration interaction methodology. Radiative lifetimes for ν' = 0 are predicted to be 158 μs, 281 μs, and 87 μs for BeB, MgB, and CaB, respectively. The strongest transitions from ν' = 0 should occur to vibrational levels ν" = 0 and 1 for BeB, to ν" = 2 and 3, for MgB and to ν" = 3 and 4 for CaB. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 205–212, 2003 [ABSTRACT FROM AUTHOR]