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

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	63-66
Nombre de pages	4
journal	International Journal of Quantum Chemistry
Volume	3
Numéro de publication	S3A
Les DOIs	https://doi.org/10.1002/qua.560030711
état	Publié - 1 janv. 1969
Modification externe	Oui

Accès au document

10.1002/qua.560030711

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Contient cette citation

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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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JO - International Journal of Quantum Chemistry

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