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Presents corrections to the article, entitled `Energetic and structural features of the CH[sub 4]+O([sup 3]P) CH[sub 3]+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?,' published in the volume 111 issue of the `Journal of Chemical Physics'.

Abstract: Barrier heights, structures, reaction energies, and rate constants are calculated with the DFT, MP2, and CCSD(T) methods for the first two channels of the H+CH3OH reactions. The best estimate results based on CCSD(T) calculations give reaction enthalpies () for the first (−8.4kcal/mol) and second (0.8kcal/mol) reactive channels, which are comparable to the experimental values, −8.8±0.9 and −0.3±0.9kcal/mol, respectively. Rate constants and activation energies calculated with the IVTST-0 method using CCSD(T)/cc-pVTZ geometries and frequencies are also in excellent agreement with experiment data. [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]