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Accurate potential energy curves, dipole moment functions, dissociation energies, and molecular constants for several low-lying singlet and triplet electronic states of BeS were investigated using the CASSCF/MRCI methodology, and the cc-pV5Z basis set for beryllium, and the aug-cc-pV(5+d)Z set for sulfur. Besides presenting improved results for the three lowest lying states, this study presents the first theoretical characterization of another set of nine excited states so far unknown experimentally. Our results are sufficiently accurate to reliably guide the experimental search and characterization of these states, and also to confirm the experimental assignment of the BΣ excited state. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [ABSTRACT FROM AUTHOR]

Abstract: High-level multireference calculations are reported for the low-lying electronic states of GaN. Using the CASSCF/MRSDCI approach and the aug-cc-pVQZ basis set a detailed analysis is given for the 22 electronic states that dissociate in the first two channels. The ground state is confirmed as (X3Σ−) but the first excited state ((1)3Π) is found to be very close in energy. A very accurate spectroscopic characterization is made for the lowest-lying triplet and singlet states. The behavior of dipole moment and transition dipole moment with internuclear distance is also described. Relative intensities are predicted using the Einstein coefficients. [Copyright &y& Elsevier]

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]

Abstract: In this work is presented, for the first time, an accurate spectroscopic characterization of the lowest-lying doublet and quartet states of BeAl molecule. We used a high level CASSCF/MRCI correlation methodology and the aug-cc-pVQZ basis set. The behavior of the dipole moment and the transition dipole moment functions are described, and transition probabilities and radiative lifetimes are also predicted using the Einstein coefficients. [Copyright &y& Elsevier]

Abstract: The low-lying electronic states of MgAl are investigated at a high level of electron correlation treatment using the CASSCF/MRCI approach, and the aug-cc-pVQZ basis set. Besides the confirmation of the ground state (X 2Π) and the first excited state ((1) 2Σ+), this study also provides a very accurate spectroscopic characterization of the lowest-lying doublet and quartet states. The behavior of the dipole moment and the transition dipole moment functions with internuclear distance are also described. Relative intensities for the (2) 2Π→X 2Π, (3) 2Π→X 2Π and (1) 2Δ→X 2Π band systems are predicted by the Einstein coefficients. [Copyright &y& Elsevier]

Accurate potential energy curves, dipole moment functions, dissociation energies and spectroscopic constants for six electronic states (3Σ−,3Π,5Σ−,1Δ,1Π,1Σ+) of the CaC molecule are reported with the multireference singles and doubles configuration interaction methodology. The ground state has symmetry 3Σ−, with a dissociation energy (D0) equal to 1.94 eV. The 5Σ− state is the first excited state lying 695 cm−1 above the 3Σ− ground state. The 1Δ and 3Π states are the second and third excited states separated, respectively, by 10 763 and 12 167 cm−1 from the 3Σ− ground state. [Copyright &y& Elsevier]