Ab Initio calculations on the H2+D2→2HD four-center exchange reaction. II. Orbitals, contragradience, and the reaction surface

C. Woodrow Wilson; William A. Goddard

doi:10.1063/1.1677136

Ab Initio calculations on the H₂+D₂→2HD four-center exchange reaction. II. Orbitals, contragradience, and the reaction surface

C. Woodrow Wilson
, William A. Goddard

California Institute of Technology

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

Abstract

We discuss the reaction surface for the four-center exchange reaction H₂+D₂→2HD in terms of the orbitals from spin-coupling optimized GI(SOGI) calculations. The surface is comparable to previously published surfaces determined by configuration interaction. The shape of the surface is discussed in terms of the exchange kinetic energy and contragradience, which have previously been used to discuss the bonding or nonbonding of molecules.

Original language	English
Pages (from-to)	5913-5920
Number of pages	8
Journal	Journal of Chemical Physics
Volume	56
Issue number	12
DOIs	https://doi.org/10.1063/1.1677136
Publication status	Published - 1 Jan 1972
Externally published	Yes

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abstract = "We discuss the reaction surface for the four-center exchange reaction H2+D2→2HD in terms of the orbitals from spin-coupling optimized GI(SOGI) calculations. The surface is comparable to previously published surfaces determined by configuration interaction. The shape of the surface is discussed in terms of the exchange kinetic energy and contragradience, which have previously been used to discuss the bonding or nonbonding of molecules.",

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AB - We discuss the reaction surface for the four-center exchange reaction H2+D2→2HD in terms of the orbitals from spin-coupling optimized GI(SOGI) calculations. The surface is comparable to previously published surfaces determined by configuration interaction. The shape of the surface is discussed in terms of the exchange kinetic energy and contragradience, which have previously been used to discuss the bonding or nonbonding of molecules.

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Ab Initio calculations on the H₂+D₂→2HD four-center exchange reaction. II. Orbitals, contragradience, and the reaction surface

Abstract

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