Semiclassical Transition-State Theory Based on Fourth-Order Vibrational Perturbation Theory: The Symmetrical Eckart Barrier

Semiclassical transition-state theory based on fourth-order vibrational perturbation theory (VPT4-SCTST) is applied to compute the barrier transmission coefficient for the symmetric Eckart potential. For a barrier parametrized to mimic the H2 + H exchange reaction, the results obtained are in excell...

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Veröffentlicht in:	The journal of physical chemistry letters 2016-07, Vol.7 (14), p.2708-2713
1. Verfasser:	Stanton, John F
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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