Comment on "Automatic estimation of pressure-dependent rate coefficients" (J. W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys., 2011, 14, 1131-1155)

Physical Chemistry Chemical Physics : PCCP
James A Miller, Stephen J Klippenstein

Abstract

In this comment we discuss briefly the relationship between phenomenological rate constants and the solution to the time-dependent multiple-well master equation. Attention is focused on obtaining rate constants using the CSE (chemically significant eigenmode) method. In particular we describe briefly how to obtain rate constants when one or more of the chemically significant eigenvalues merges with the IEREs (internal energy relaxation eigenvalues).

References

Sep 8, 2006·The Journal of Physical Chemistry. a·James A Miller, Stephen J Klippenstein
Nov 10, 2006·Chemical Reviews·Antonio Fernandez-RamosDonald G Truhlar
Aug 10, 2007·Physical Chemistry Chemical Physics : PCCP·Nicholas J B Green, Zaheer A Bhatti
Aug 22, 2008·The Journal of Physical Chemistry. a·James A MillerYuri Georgievskii
Dec 17, 2008·Physical Chemistry Chemical Physics : PCCP·Nate C-M BartlettT Peter Rakitzis
Feb 12, 2009·Physical Chemistry Chemical Physics : PCCP·James A MillerNicholas J B Green
Feb 4, 2010·The Journal of Physical Chemistry. a·James A MillerAndrew C Simmonett
Dec 8, 2011·Physical Chemistry Chemical Physics : PCCP·Joshua W AllenWilliam H Green

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Citations

Sep 24, 2013·The Journal of Physical Chemistry. a·Yuri GeorgievskiiStephen J Klippenstein
Feb 12, 2015·The Journal of Chemical Physics·Noa Zamstein, David J Tannor
Feb 26, 2013·Physical Chemistry Chemical Physics : PCCP·James A Miller, Stephen J Klippenstein
Dec 25, 2015·The Journal of Physical Chemistry. a·James A MillerMichael P Burke

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