MgCH Isomers: Potential Candidates for Laboratory and Radioastronomical Studies.

Eighty three stationary points of MgCH isomers spanning from 0 to 215 kcal mol have been theoretically identified using density functional theory at the B3LYP/6-311++G(2d,2p) level of theory. Among them, four low-lying isomers lying within 23.06 kcal mol (1 eV) have been further characterized in detail using high-level coupled-cluster (CC) methods.