Goddard, William A., III and Ladner, Robert C. (1969) The optimum orbitals for the H2 + D⇌H + HD exchange reaction. International Journal of Quantum Chemistry, 3 (S3A). pp. 63-66. ISSN 0020-7608. doi:10.1002/qua.560030711. https://resolver.caltech.edu/CaltechAUTHORS:20180712-130448241
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Abstract
An initio calculations of the optimum generalized self‐consistent field orbitals of H2D have been carried out at various points along the reaction path for the three‐center exchange reaction, H2 + D⇋H + HD. The emphasis here is on a qualitative interpretation of the changes in these orbitals during the reaction.
Item Type: | Article | |||||||||
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Additional Information: | © 1969 John Wiley & Sons, Inc. Partially supported by a Grant (GP-6965) from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics Contribution No. 3823 | |||||||||
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Issue or Number: | S3A | |||||||||
DOI: | 10.1002/qua.560030711 | |||||||||
Record Number: | CaltechAUTHORS:20180712-130448241 | |||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20180712-130448241 | |||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
ID Code: | 87806 | |||||||||
Collection: | CaltechAUTHORS | |||||||||
Deposited By: | Donna Wrublewski | |||||||||
Deposited On: | 12 Jul 2018 23:02 | |||||||||
Last Modified: | 15 Nov 2021 20:52 |
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