화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.17, 7914-7916, 2002
The nu(5) vibrational frequency of the vinyl radical: Conflict between theory and experiment
A balanced theoretical treatment of the (X) over tilde (2)A(') state of the vinyl radical is performed via application of equation-of-motion coupled cluster theory for ionized states from the anion. Good agreement with experiment is generally found. The only exception is the nu(5) vibrational mode, which seems to have been misassigned experimentally.