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. doi:10.1016/0009-2614(69)80081-3. 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.
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| 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. | |||||||||
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| Issue or Number: | 3 | |||||||||
| DOI: | 10.1016/0009-2614(69)80081-3 | |||||||||
| 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: | 15 Nov 2021 20:51 |
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