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 | |
| Publication status | Published - Jan 5 1990 |
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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 journal › Article
}
TY - JOUR
T1 - Electronic structure of hydroxyl-vinoxy radical HOCHCHO
AU - Mougenot, P.
AU - Dupuis, Michel
PY - 1990/1/5
Y1 - 1990/1/5
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=45149136358&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=45149136358&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(90)87016-K
DO - 10.1016/0009-2614(90)87016-K
M3 - Article
VL - 165
SP - 87
EP - 92
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1
ER -