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The optimum orbitals for the H2 + D⇌H + HD exchange reaction

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.

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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.

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Goddard, William A., III0000-0003-0097-5716
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
Funding AgencyGrant Number
Alfred P. Sloan FoundationUNSPECIFIED
NSF Predoctoral FellowshipUNSPECIFIED
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Arthur Amos Noyes Laboratory of Chemical Physics3823
Issue or Number:S3A
Record Number:CaltechAUTHORS:20180712-130448241
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87806
Deposited By: Donna Wrublewski
Deposited On:12 Jul 2018 23:02
Last Modified:15 Nov 2021 20:52

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