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Exchange kinetic energy, contragradience, and chemical binding

Wilson, C. Woodrow, Jr. and Goddard, William A., III (1970) Exchange kinetic energy, contragradience, and chemical binding. Chemical Physics Letters, 5 (1). pp. 45-49. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20180720-132927381

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Abstract

The energy components of the G1 wavefunction for H_2 are carefully analyzed. It is found that the binding is dominated by the exchange part of the kinetic energy and that this term is dominant because of the contragradience of the orbitals in the bond region.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1016/0009-2614(70)80126-9DOIArticle
https://www.sciencedirect.com/science/article/pii/0009261470801269PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1969 Published by Elsevier B.V. Received 13 January 1970. Partially supported by grants (GP-6965 and GP-15423) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 3994
Funders:
Funding AgencyGrant Number
NSFGP-6965
NSFGP-15423
NSF Predoctoral FellowshipUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0024
Arthur Amos Noyes Laboratory of Chemical Physics3994
Issue or Number:1
Record Number:CaltechAUTHORS:20180720-132927381
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180720-132927381
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88070
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:20 Jul 2018 20:40
Last Modified:03 Oct 2019 20:02

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