Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction

J. L. Andrés; A. Lledós; M. Duran; J. Bertrán

doi:10.1016/0009-2614(88)80136-2

Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction

J. L. Andrés, A. Lledós, M. Duran, J. Bertrán

Department of Chemistry

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Abstract

Ab initio SCF calculations have been carried out on the fluoride exchange reaction F-+CH3F→FCH3+F-. An external uniform electric field along the FCF axis has been incorporated by proper changes in the one-electron part of the Fock matrix. The reaction profile has been found to be dramatically modified with increase in strength of the applied field. The electric field is found to be essential to describe the potential energy hypersurface so that it intervenes in the reaction coordinate. It is concluded that strong electric fields open a new way to catalyze reactions. © 1988.

Original language	English
Pages (from-to)	82-86
Journal	Chemical Physics Letters
Volume	153
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(88)80136-2
Publication status	Published - 2 Dec 1988

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title = "Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction",

abstract = "Ab initio SCF calculations have been carried out on the fluoride exchange reaction F-+CH3F→FCH3+F-. An external uniform electric field along the FCF axis has been incorporated by proper changes in the one-electron part of the Fock matrix. The reaction profile has been found to be dramatically modified with increase in strength of the applied field. The electric field is found to be essential to describe the potential energy hypersurface so that it intervenes in the reaction coordinate. It is concluded that strong electric fields open a new way to catalyze reactions. {\textcopyright} 1988.",

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AU - Andrés, J. L.

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AU - Duran, M.

AU - Bertrán, J.

PY - 1988/12/2

Y1 - 1988/12/2

N2 - Ab initio SCF calculations have been carried out on the fluoride exchange reaction F-+CH3F→FCH3+F-. An external uniform electric field along the FCF axis has been incorporated by proper changes in the one-electron part of the Fock matrix. The reaction profile has been found to be dramatically modified with increase in strength of the applied field. The electric field is found to be essential to describe the potential energy hypersurface so that it intervenes in the reaction coordinate. It is concluded that strong electric fields open a new way to catalyze reactions. © 1988.

AB - Ab initio SCF calculations have been carried out on the fluoride exchange reaction F-+CH3F→FCH3+F-. An external uniform electric field along the FCF axis has been incorporated by proper changes in the one-electron part of the Fock matrix. The reaction profile has been found to be dramatically modified with increase in strength of the applied field. The electric field is found to be essential to describe the potential energy hypersurface so that it intervenes in the reaction coordinate. It is concluded that strong electric fields open a new way to catalyze reactions. © 1988.

U2 - 10.1016/0009-2614(88)80136-2

DO - 10.1016/0009-2614(88)80136-2

M3 - Article

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SP - 82

EP - 86

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1

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Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction

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