Issue 23, 2012
From the journal:

Physical Chemistry Chemical Physics

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)

James A. Miller*a  and  Stephen J. Klippensteina  

* Corresponding authors

a Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, USA
E-mail: jamiller@anl.gov

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).

Graphical abstract: 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)

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/C2CP40303J
Article type
Comment
Submitted
31 Jan 2012
Accepted
17 Apr 2012
First published
18 Apr 2012

Phys. Chem. Chem. Phys., 2012,14, 8431-8433

Permissions

Request permissions

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)

J. A. Miller and S. J. Klippenstein, Phys. Chem. Chem. Phys., 2012, 14, 8431 DOI: 10.1039/C2CP40303J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements