DOI: 10.1063/1.1677136. <i>Ab Initio</i> Calculations on the H2 + D2 → 2HD Four-Center Exchange Reaction. II. Orbitals, Contragradience, and the Reaction Surface

Ab Initio Calculations on the H2 + D2 → 2HD Four-Center Exchange Reaction. II. Orbitals, Contragradience, and the Reaction Surface

10.1063/1.1677136

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We discuss the reaction surface for the four-center exchange reactionH2 + D2 → 2HDin 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.

Bibliography

Wilson, C. W., & Goddard, W. A. (1972). Ab Initio Calculations on the H2 + D2 â 2HD Four-Center Exchange Reaction. II. Orbitals, Contragradience, and the Reaction Surface. The Journal of Chemical Physics, 56(12), 5913â5920.

Authors 2

C. Woodrow Wilson (first)
William A. Goddard (additional)

References 23 Referenced 26

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{'key': '2024020909231425400_r1a'}
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{'key': '2024020909231425400_r7'}
10.1016/0009-2614(70)80126-9 / Chem. Phys. Letters (1970)
{'key': '2024020909231425400_r8a', 'first-page': '1192', 'volume': '14', 'year': '1969', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1969)
{'key': '2024020909231425400_r8b'}
{'key': '2024020909231425400_r8c'}
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Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 3:25 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:23 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 8:42 p.m.)
Issued	53 years, 2 months ago (June 15, 1972)
Published	53 years, 2 months ago (June 15, 1972)
Published Print	53 years, 2 months ago (June 15, 1972)

Funders 0

None

BibTeX

@article{Wilson_1972, title={Ab Initio Calculations on the H2 + D2 → 2HD Four-Center Exchange Reaction. II. Orbitals, Contragradience, and the Reaction Surface}, volume={56}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1677136}, DOI={10.1063/1.1677136}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wilson, C. Woodrow and Goddard, William A.}, year={1972}, month=jun, pages={5913–5920} }

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