화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.8, 3464-3467, 1999
A coupled-cluster study of the molecular structure, vibrational frequencies, and energetics of COBr+ and BrCO+ cations
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.