Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical
Publication
, Journal Article
Zhang, P; Morokuma, K
Published in: Chemical Physics Letters
January 6, 2003
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.
Duke Scholars
Published In
Chemical Physics Letters
DOI
ISSN
0009-2614
Publication Date
January 6, 2003
Volume
367
Issue
3-4
Start / End Page
482 / 488
Related Subject Headings
- Chemical Physics
- 10 Technology
- 03 Chemical Sciences
- 02 Physical Sciences
Citation
APA
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ICMJE
MLA
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Zhang, P., & Morokuma, K. (2003). Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical. Chemical Physics Letters, 367(3–4), 482–488. https://doi.org/10.1016/S0009-2614(02)01737-2
Zhang, P., and K. Morokuma. “Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical.” Chemical Physics Letters 367, no. 3–4 (January 6, 2003): 482–88. https://doi.org/10.1016/S0009-2614(02)01737-2.
Zhang P, Morokuma K. Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical. Chemical Physics Letters. 2003 Jan 6;367(3–4):482–8.
Zhang, P., and K. Morokuma. “Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical.” Chemical Physics Letters, vol. 367, no. 3–4, Jan. 2003, pp. 482–88. Scopus, doi:10.1016/S0009-2614(02)01737-2.
Zhang P, Morokuma K. Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical. Chemical Physics Letters. 2003 Jan 6;367(3–4):482–488.
Published In
Chemical Physics Letters
DOI
ISSN
0009-2614
Publication Date
January 6, 2003
Volume
367
Issue
3-4
Start / End Page
482 / 488
Related Subject Headings
- Chemical Physics
- 10 Technology
- 03 Chemical Sciences
- 02 Physical Sciences