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MRSDCI study of the two lower‐lying doublet electronic states of the BeB, MgB, and CaB molecules
Author(s) -
Pelegrini Marina,
RobertoNeto Orlando,
Machado Francisco B. C.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10673
Subject(s) - dipole , multireference configuration interaction , chemistry , atomic physics , radiative transfer , configuration interaction , transition dipole moment , molecule , potential energy , spectroscopy , physics , quantum mechanics , organic chemistry
Potential energy curves, dipole and transition moment functions, spectroscopy constants, radiative transition probabilities, and lifetimes for the two lower‐lying doublet states (X 2 Π and A 2 Σ + ) 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