Goddard, William A., III and Ladner, Robert C. (1971) Generalized orbital description of the reactions of small molecules. Journal of the American Chemical Society, 93 (25). pp. 6750-6756. ISSN 0002-7863. doi:10.1021/ja00754a006. https://resolver.caltech.edu/CaltechAUTHORS:20201128-233137391
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Abstract
The usual Hartree-Fock method leads to an improper description of the breaking of a bond, a problem that is overcome by the generalized valence-bond method. This method uses one orbital per electron as in the valence-bond method, but solves for the orbitals self-consistently as in the Hartree-Fock method. In this paper we consider the changes in the orbitals as the H2 and LiH bonds are broken and we consider the orbital description of the H2 + D ⇌ H + HD and LiH + H ⇌ Li + H2 exchange reactions. We find that this orbital description leads to simple concepts in terms of which the changes in the system during reaction can be understood. It is expected that these concepts will apply to a large number of reactions.
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| Additional Information: | © 1971 by the American Chemical Society. Contribution No. 4023 from the Arthur Amos Noyes Laboratory of Chemical Physics California Institute of Technology, Pasadena, California 91109. Received February 9, 1971. | ||||||||
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| Issue or Number: | 25 | ||||||||
| DOI: | 10.1021/ja00754a006 | ||||||||
| Record Number: | CaltechAUTHORS:20201128-233137391 | ||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20201128-233137391 | ||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||
| ID Code: | 106836 | ||||||||
| Collection: | CaltechAUTHORS | ||||||||
| Deposited By: | Donna Wrublewski | ||||||||
| Deposited On: | 02 Dec 2020 16:43 | ||||||||
| Last Modified: | 16 Nov 2021 18:57 |
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