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

摘要

Potential energy curves, dipole and transition moment functions, spectroscopy constants, radiative transition probabilities, and lifetimes for the two lower-lying doublet states (X(2)Pi and A(2)Sigma(+)) of the BeB, MgB, and CaB molecules are reported with multireference singles and doubles configuration interaction methodology. Radiative lifetimes for v' = 0 are predicted to be 158 mus, 281 mus, and 87 mus for BeB, MgB, and CaB, respectively. The strongest transitions from v' = 0 should occur to vibrational levels v'' = 0 and I for BeB, to v'' = 2 and 3, for MgB and to v'' = 3 and 4 for CaB. (C) 2003 Wiley Periodicals, Inc. [References: 18]