r3 - 29 Aug 2006 - 17:42:36 - TWikiGuestYou are here: TWiki >  Main Web > CseoProducts > KineticsWiki > KineticsTutorials > KineticsLesson4

Lesson 4 -- k(T) using the Canonical Variational TST method with Small-Curvature Tunneling correction (CVT/SCT)

Objective: Calculate rate constant k(T) using RRKM method for the isomerization reaction from ethenol (CH2=CH-OH) to aceton (CH3-CHO) for the temperature range of 300-3000K.

Prerequisite: Gaussian output for the reactant and the transition state were given in lesson 3

Procedure:

Topic attachments
I Attachment Action Size Date Who Comment
elseinp Enol-Keton_RRKMT.inp manage 1.3 K 29 Aug 2006 - 18:52 TWikiGuest The RRKMT input file
elseout Enol-Keton_RRKMT.out manage 3.0 K 29 Aug 2006 - 18:52 TWikiGuest The RRKMT output file
elseinp muVT.inp manage 200.2 K 29 Aug 2006 - 18:52 TWikiGuest muVT input
elseout muVT.out manage 16.9 K 29 Aug 2006 - 18:52 TWikiGuest muVT output
elseinp CVT.inp manage 200.2 K 29 Aug 2006 - 18:52 TWikiGuest CVT input
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