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The orbital phase continuity principle and selection rules for concerted reactions

Goddard, William A., III (1970) The orbital phase continuity principle and selection rules for concerted reactions. Journal of the American Chemical Society, 92 (25). pp. 7520-7521. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20180720-142600139

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Abstract

In recent years the GI method(1) for electronic wavefunctions has been used to improve upon Hartree- Fock and yet retain the orbital interpretation. In the GI method we allow every orbital to be different (no double occupation restriction) and yet retain the correct spin symmetry.(2) The result is one electron per orbital and two orbitals per bond, with the orbitals generally localized near one or two nuclei (for nonaromatic systems). These orbitals are solved for self-consistentcy; however, we find that for many molecules the orbitals tend to be qualitatively similar to the familiar valence-bond functions. For example, the π orbitals of trans-1,3 butadiene are shown(2) in Figure 1. Orbitals Φ_(1a) and Φ_(1b) form one bonding pair and Φ_(2a) and Φ_(2b) form a symmetrically related bonding pair.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://dx.doi.org/10.1021/ja00728a073DOIArticle
https://pubs.acs.org/doi/abs/10.1021/ja00728a073PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1970, American Chemical Society. Received July 14, 1970. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 4097
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0028
Arthur Amos Noyes Laboratory of Chemical Physics4097
Issue or Number:25
Record Number:CaltechAUTHORS:20180720-142600139
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180720-142600139
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88082
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:20 Jul 2018 21:41
Last Modified:03 Oct 2019 20:02

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