Electronic Structure and Spectra of Acrylic Acid in the Vapor and Condensed Phases
- 1 April 1976
- journal article
- research article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 49 (4) , 922-928
- https://doi.org/10.1246/bcsj.49.922
Abstract
Near and vacuum UV absorption spectra of acrylic acid were measured at room temperature in the vapor phase and at 77 K in the condensed phase. From a comparative study of the observed spectra, a Rydberg excitation band was observed at 7.46 eV in addition to valence-shell transition bands. The estimated value of the quantum defect (δ=1.01) indicates that the Rydberg orbital is 3s. A new modified CNDO-CI method applicable to planar molecules was developed and applied to acrylic acid to investigate the valence-shell transitions, the observed bands at ∼5.0 and 6.71 eV being assigned to the transitions to the n-π* and π-π*, respectively.Keywords
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