Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth pot...

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Dades bibliogràfiques
Autors principals:	Clary, D, Greene, S, Shan, X
Format:	Journal article
Publicat:	American Institute of Physics 2016

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