Reactions over multiple, interconnected potential wells: unimolecular and bimolecular reactions on a C3H5 potential

The Journal of Physical Chemistry. a
James A MillerYuri Georgievskii

Abstract

In this article we analyze quantitatively and discuss in detail a number of reactions that take place on a C3H5 potential. These reactions include the reaction of hydrogen atoms with allene and propyne, the reaction of methyl with acetylene, the isomerization of cyclopropyl to allyl, and the dissociation of allyl, 1-propenyl, and 2-propenyl. The theory employs high-level electronic-structure methods to characterize the potential energy surface, RRKM theory to calculate microcanonical, J-resolved rate coefficients, and master-equation methods to determine phenomenological rate coefficients, k(T,p). The agreement between our theory and the experimental results available is very good. The final theoretical results are cast in a form that is convenient for use in chemical kinetics modeling.

References

Apr 28, 2006·The Journal of Physical Chemistry. a·Juan P SenosiainJames A Miller
Jul 13, 2006·The Journal of Physical Chemistry. a·Luca CastiglioniPeter Chen
Jul 13, 2006·The Journal of Physical Chemistry. a·Ravi X FernandesFrank Striebel
Sep 8, 2006·The Journal of Physical Chemistry. a·James A Miller, Stephen J Klippenstein
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Oct 16, 2007·The Journal of Chemical Physics·Haiyan FanJames A Miller
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Citations

Feb 15, 2020·Physical Chemistry Chemical Physics : PCCP·Martina BaroncelliHeinz Pitsch
Feb 26, 2013·Physical Chemistry Chemical Physics : PCCP·James A Miller, Stephen J Klippenstein
Jul 10, 2017·The Journal of Chemical Physics·Anja RöderJens Petersen
Nov 24, 2020·Physical Chemistry Chemical Physics : PCCP·Yanjin SunHenry J Curran
Jan 7, 2009·Journal of the American Chemical Society·Fabien GoulayStephen R Leone
Mar 23, 2013·The Journal of Physical Chemistry. a·James A Miller, Stephen J Klippenstein
May 18, 2013·The Journal of Physical Chemistry. a·Patrick T LynchRobert S Tranter
May 18, 2013·The Journal of Physical Chemistry. a·Aleksandr FridlyandKenneth Brezinsky
Aug 22, 2012·The Journal of Physical Chemistry. a·David R GlowackiStruan H Robertson

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