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

Pelegrini Marina | Zendy; RobertoNeto Orlando | Zendy; Machado Francisco B. C. | Zendy

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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

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