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Digitale Medien

Reaction Paths on Multidimensional Energy HypersurfacesBased on an inaugural lecture at ETH Zürich, June 14, 1979. (1980)

Müller, Klaus

Weinheim : Wiley-Blackwell

Angewandte Chemie International Edition in English 19 (1980), S. 1-13

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Details

ISSN: 0570-0833

Schlagwort(e): Reaction mechanisms ; Multidimensional energy hypersurfaces ; Energy hypersurfaces ; Chemistry ; General Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Theoretical investigation of a chemical reaction requires detailed knowledge of the potential energy of the molecular system. As a first step in such a study, minimum-energy reaction paths have to be mapped on a generally multidimensional molecular potential surface. Even at this stage problems are encountered that have only recently been solved satisfactorily. The difficulties involved and various ways to handle them are discussed in connection with a two-parametric model potential. Three chemical reactions examined illustrate the usefulness of such theoretical investigations as well as their current limitations.

Zusätzliches Material: 23 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/anie.198000013

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