The upsilon_5 vibrational frequency of the vinyl radical: conflict between theory and experiment

摘要

A balanced theoretical treatment of the X-tilde~2A' 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 upsilon_5 vibrational mode, which seems to have been misassigned experimentally.