Published October 15, 1969
| public
Journal Article
The theoretical description of the (ππ*) excited states of ethylene
Chicago
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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.
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.Additional details
- Eprint ID
- 87793
- Resolver ID
- CaltechAUTHORS:20180711-201811856
- NSF
- GP-6965
- Created
-
2018-07-12Created from EPrint's datestamp field
- Updated
-
2021-11-15Created from EPrint's last_modified field
- Other Numbering System Name
- Arthur Amos Noyes Laboratory of Chemical Physics
- Other Numbering System Identifier
- 3924