Published December 1975
| public
Journal Article
Spatially projected generalized valence bond description of the π-states of allyl radical
- Creators
- Levin, George
-
Goddard, William A., III
Abstract
Ab initio, spatially projected generalized valence bond [GVB(SP)] calculations are reported for the ground and (π-electron) excited states of allyl radical. We find that the wavefunctions of the ground and first excited state correspond closely to the classical valence bond description of resonant and anti-resonant states, [graphic]. The higher states involve excitation of Rydberg orbitals, but even here the orbitals of the GVB(SP) wavefunctions are basically localized. The theoretical value obtained for the allyl resonance energy is 14 kcal in good agreement with thermochemical estimates.
Additional Information
© 1975 Springer. Received 15 October 1974. Partially supported by grants (GP-15423 and GP-40783X) from the National Science Foundation. National Science Foundation Predoctoral Fellow 1969–1972 and DuPont Summer Fellow 1973. Contribution No. 4987.Additional details
- Alternative title
- Spatially projected generalized valence bond description of the pi-states of allyl radical
- Eprint ID
- 106077
- Resolver ID
- CaltechAUTHORS:20201014-153714355
- GP-15423
- NSF
- GP-40783X
- NSF
- NSF Graduate Research Fellowship
- E. I. DuPont de Nemours and Company, Inc.
- Created
-
2020-10-15Created from EPrint's datestamp field
- Updated
-
2021-11-16Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 0067