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Generalized orbital description of the reactions of small molecules

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.

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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.

Item Type:Article
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Goddard, William A., III0000-0003-0097-5716
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.
Funding AgencyGrant Number
Alfred P. Sloan FoundationUNSPECIFIED
NSF Predoctoral FellowshipUNSPECIFIED
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Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics4023
Issue or Number:25
Record Number:CaltechAUTHORS:20201128-233137391
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:106836
Deposited By: Donna Wrublewski
Deposited On:02 Dec 2020 16:43
Last Modified:16 Nov 2021 18:57

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