We have examined the electronic structure and bonding characteristics of the experimentally observed cation CrCH2 +. We find a 4B1 ground state with a covalent double bond between 6S Cr+ and 3B1 CH2. These results are in contrast to previous theoretical studies which found a lowest state with 6B1 symmetry and a single Cr-C bond. We calculate a direct bond energy of 44 kcal/mol and estimate the fully correlated limit to be 49 kcal/mol, which may be compared with the experimental value of 65 ± 7 kcal/mol and the previous theoretical results of 18.3 and 22.3 kcal/mol. The differences in results between the two theoretical studies on CrCH2 + are discussed.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry