Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system

We present calculations of the H+CH4 reaction rate on the Jordan–Gilbert surface using canonical variational transition state theory with microcanonical optimized multidimensional tunneling contributions (CVT/μOMT). The purpose of the calculation is to compare the results to the recent accurate dyna...

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Veröffentlicht in:	The Journal of chemical physics 2001-10, Vol.115 (13), p.6266-6267
Hauptverfasser:	Pu, Jingzhi, Corchado, José C., Truhlar, Donald G.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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