A coupled-cluster study of the molecular structure, vibrational frequencies, and energetics of COBr~+ and BrCO~+ cations

摘要

The structural and energetic properties of COBr~+ and BrCO~+ are examined using the singles and doubles coupled-cluster method that includes a perturbational estimation of the effects of connected triples excitation (coupled-cluster single double triple CCSD (T)). Of the two isomers, the lowest energy isomer is the BrCO~+ species. It is stable to dissociation into CO~++Br and CO+Br~+ by 140.9 and 111.6 kcal mol~(-1), respectively. Moreover, it is 74.6 kcal mol~(-1) below the COBr~+ isomer. Harmonic vibrational frequencies, as well as charge distributions and dipole moments for COBr~+ and BrCO~+, are presented.