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Published January 13, 1969 | public
Journal Article

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

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.

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

Additional details

Created:
August 19, 2023
Modified:
October 18, 2023