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A global strategy for determining reaction paths (1992)

Stachó, László L. ; Bán, Miklós I.

Springer

Theoretical chemistry accounts 83 (1992), S. 433-440

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ISSN: 1432-2234

Keywords: Potential energy surface ; IRC ; Saddle point ; Catchment regions

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary The aim of this paper is to give a well-parallelizable curve variational method of finding Fukui's IRC and locating saddle points or other stationary points on potential energy surfaces of chemical reactions, based upon Mezey's theory on catchment regions of the gradient field in mass weighted coordinates.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01113066

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