Electronic structure of hydroxyl-vinoxy radical HOCHCHO

P. Mougenot, Michel Dupuis

Research output: Contribution to journalArticle

Abstract

We report on the electronic structure of the hydroxyl-vinoxy HOCHCHO radical. Its ground electronic structure is shown to result from the interaction of two main resonating valence bond configurations. Computationally we used multiconfiguration SCF wavefunctions to take into account the resonance interaction. We predict the existence of a near-infrared electronic excited state (2A′) about 1.0 eV above the ground state 2A″, and of an excited state (2A″) in the UV region at about 3.5 eV above the ground state.

Original languageEnglish
Pages (from-to)87-92
Number of pages6
JournalChemical Physics Letters
Volume165
Issue number1
DOIs
Publication statusPublished - Jan 5 1990

Fingerprint

hydroxyl radicals
Excited states
Hydroxyl Radical
Ground state
Electronic structure
electronic structure
ground state
Wave functions
excitation
self consistent fields
interactions
Infrared radiation
valence
configurations
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Electronic structure of hydroxyl-vinoxy radical HOCHCHO. / Mougenot, P.; Dupuis, Michel.

In: Chemical Physics Letters, Vol. 165, No. 1, 05.01.1990, p. 87-92.

Research output: Contribution to journalArticle

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