Ab initio molecular orbital study of the weak C̃2 A′ ← X̃2 A′ transition of the vinyl radical

Published

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Zhang, P; Morokuma, K

Published Date

  • January 6, 2003

Published In

Volume / Issue

  • 367 / 3-4

Start / End Page

  • 482 - 488

International Standard Serial Number (ISSN)

  • 0009-2614

Digital Object Identifier (DOI)

  • 10.1016/S0009-2614(02)01737-2

Citation Source

  • Scopus