Publications [#315742] of Peng Zhang

Journal Articles

1. Zhang, P; Morokuma, K, Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical, Chemical Physics Letters, vol. 367 no. 3-4 (January, 2003), pp. 482-488, Elsevier BV, ISSN 0009-2614 [doi]
   (last updated on 2026/01/18)

   Abstract:
   The oscillator strength was calculated for the vinyl radical at MRCISD and CASSCF levels between the ground state and several doublet excited states. Results indicated that the C̃²A′ ← X̃²A′ transition, of π* ← π character that was usually thought to be strong, was very weak. The C̃²A′ state is the result of coupling between the π* ← π triplet excitation and the nonbonding electron, and the transition is essentially 'spin-forbidden'. Another high-energy doublet state was found with strong transition from the ground state arising from coupling between the π* ← π singlet excitation and the nonbonding electron. This appears to be a common feature for π* ← π excitation in σ radicals. © 2002 Elsevier Science B.V. All rights reserved.