Abstract
The A ̃ 2Π ← X ̃ 2Σ + transition in MgCCH was studied with correlation consistent basis sets and single- and multireference correlation methods. The à 2Π excited state was characterized in detail; the X ̃ 2Σ + ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 cm −1 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of +162 cm −1 shifts the RCCSD(T) value to 22830 cm −1, in good agreement with the experimental result of 22807 cm −1.
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