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Spatially projected generalized valence bond description of the π-states of allyl radical

Levin, George and Goddard, William A., III (1975) Spatially projected generalized valence bond description of the π-states of allyl radical. Theoretica Chimica Acta, 37 (4). pp. 253-267. ISSN 0040-5744. https://resolver.caltech.edu/CaltechAUTHORS:20201014-153714355

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1007/bf01028395DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Alternate Title:Spatially projected generalized valence bond description of the pi-states of allyl radical
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.
Funders:
Funding AgencyGrant Number
NSFGP-15423
NSFGP-40783X
NSF Graduate Research FellowshipUNSPECIFIED
E. I. DuPont de Nemours and Company, Inc.UNSPECIFIED
Subject Keywords: Allyl radical; ground and pi-states of ∼
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Division of Chemistry and Chemical Engineering4987
WAG0067
Issue or Number:4
Record Number:CaltechAUTHORS:20201014-153714355
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20201014-153714355
Official Citation:Levin, G., Goddard, W.A. Spatially projected generalized valence bond description of the pi-states of allyl radical. Theoret. Chim. Acta 37, 253–267 (1975). https://doi.org/10.1007/BF01028395
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:106077
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:15 Oct 2020 22:28
Last Modified:27 Nov 2020 19:22

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