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

Research output: Contribution to journalArticleResearchpeer-review

25 Citations (Scopus)

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 languageEnglish
Pages (from-to)82-86
JournalChemical Physics Letters
Volume153
Issue number1
DOIs
Publication statusPublished - 2 Dec 1988

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