Electronic structure of vinoxy radical CH2CHO

Michel Dupuis, J. J. Wendoloski, W. A. Lester

Research output: Contribution to journalArticle

84 Citations (Scopus)

Abstract

Ab initio multiconfiguration Hartree-Fock (MCHF) wave functions have been used to describe the electronic structure of vinoxy radical CH2CHO. The energy difference between the ground 2A″ state and the first excited 2A″ state is found to be 3.22 eV using a double zeta quality basis set, in good agreement with the observed transition at 3.57 eV. In addition, the calculations predict a near infrared electronic transition.

Original languageEnglish
Pages (from-to)488-492
Number of pages5
JournalJournal of Chemical Physics
Volume76
Issue number1
Publication statusPublished - 1982

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Wave functions
Excited states
Ground state
Electronic structure
electronic structure
Infrared radiation
wave functions
electronics
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Dupuis, M., Wendoloski, J. J., & Lester, W. A. (1982). Electronic structure of vinoxy radical CH2CHO. Journal of Chemical Physics, 76(1), 488-492.

Electronic structure of vinoxy radical CH2CHO. / Dupuis, Michel; Wendoloski, J. J.; Lester, W. A.

In: Journal of Chemical Physics, Vol. 76, No. 1, 1982, p. 488-492.

Research output: Contribution to journalArticle

Dupuis, M, Wendoloski, JJ & Lester, WA 1982, 'Electronic structure of vinoxy radical CH2CHO', Journal of Chemical Physics, vol. 76, no. 1, pp. 488-492.
Dupuis, Michel ; Wendoloski, J. J. ; Lester, W. A. / Electronic structure of vinoxy radical CH2CHO. In: Journal of Chemical Physics. 1982 ; Vol. 76, No. 1. pp. 488-492.
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