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The theoretical description of the (ππ*) excited states of ethylene

Dunning, T. H., Jr. and Hunt, W. J. and Goddard, W. A., III (1969) The theoretical description of the (ππ*) excited states of ethylene. Chemical Physics Letters, 4 (3). pp. 147-150. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20180711-201811856

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Abstract

It is shown that the excited singlet (ππ*) state (V) of planar ethylene in both the Hartree-Fock and π-electron configuration interaction descriptions is quite diffuse. The extent of the π*-orbital in the π-direction as measured by 〈z2〉 is 42 a2o in the V state as compared to 2.7 a2o in the corresponding triplet state (T). In addition, we find that the Hartree-Fock vertical excitation energy for the V state is 7.42 eV as compared to the experimental value of 7.6 eV.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/0009-2614(69)80081-3DOIArticle
https://www.sciencedirect.com/science/article/pii/0009261469800813PublisherArticle
ORCID:
AuthorORCID
Goddard, W. A., III0000-0003-0097-5716
Additional Information:© 1969 Published by Elsevier B.V. Received 19 August 1969. Partially supported by a grant (GP-6965) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 3924.
Funders:
Funding AgencyGrant Number
NSFGP-6965
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0020
Arthur Amos Noyes Laboratory of Chemical Physics3924
Issue or Number:3
Record Number:CaltechAUTHORS:20180711-201811856
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180711-201811856
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87793
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:12 Jul 2018 14:57
Last Modified:03 Oct 2019 19:59

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