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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces