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

William A. Goddard; Robert C. Ladner

doi:10.1002/qua.560030711

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

William A. Goddard
, Robert C. Ladner

California Institute of Technology

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	63-66
Number of pages	4
Journal	International Journal of Quantum Chemistry
Volume	3
Issue number	S3A
DOIs	https://doi.org/10.1002/qua.560030711
Publication status	Published - 1 Jan 1969
Externally published	Yes

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title = "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.",

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AB - 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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M3 - Article

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - S3A

ER -

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

Abstract

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