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Digitale Medien

Reaction path as a gradient line on a potential energy surface (1994)

Minyaev, Ruslan M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 49 (1994), S. 105-127

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The reaction path is shown to be always a gradient line on a potential energy surface (PES) of a molecule. The properties of gradient lines on the PES are elucidated. Correct symmetry conservation rules along the gradient line are derived. The behavior of the gradient line on a PES with different topologies are considered. © 1994 John Wiley & Sons, Inc.

Zusätzliches Material: 11 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560490206

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