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The electronic states correlated to the first dissociation channel, around 25,500 cm −1 , of the AlC and GaC molecules have been investigated by CASSCF/MRCI methodology with aug-cc-pV5Z basis set. Our work focused on the accurate description of the potential energy curves, dissociation energies, transition moment functions, radiative lifetimes, dipole moments and molecular constants. The B 4 Σ − electronic state has been previously detected for AlC molecule and it is probably not detectable in GaC molecule due to the predissociative character which affects all its vibrational levels. The characterization of the GaC low-lying electronic states were carried out for the first time. [ABSTRACT FROM AUTHOR]

Abstract: The low-lying electronic states of GeC are investigated at a high level of correlation treatment using the CASSCF/MRSDCI approach, and the aug-cc-pVQZ basis set. Potential energy curves, spectroscopic properties, dipole moment and transition moment functions are given for all electronic singlet, triplet and quintet states that dissociate into the first channel. Transition probabilities and radiative lifetimes are also predicted using the Einstein coefficients. [Copyright &y& Elsevier]

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]

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]

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]