Electronic structure of hydroxyl-vinoxy radical HOCHCHO

P. Mougenot; Michel Dupuis

doi:10.1016/0009-2614(90)87016-K

Electronic structure of hydroxyl-vinoxy radical HOCHCHO

P. Mougenot, Michel Dupuis

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	87-92
Number of pages	6
Journal	Chemical Physics Letters
Volume	165
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(90)87016-K
Publication status	Published - Jan 5 1990

ASJC Scopus subject areas

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

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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.",

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AB - 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.

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Electronic structure of hydroxyl-vinoxy radical HOCHCHO

Abstract

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