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RRKM studies of product branching in the NH+NO reaction

Simonson, Margaret LU ; Bradley, Kimberly S. and Schatz, George C. (1995) In Chemical Physics Letters 244(1-2). p.19-26
Abstract

We use RRKM theory to calculate rate constants and product branching fractions for NH+NO, comparing results for an ab initio surface and two recent empirical surfaces. In addition we compare trajectory and RRKM branching fractions based on the empirical surfaces, including an assessment of zero-point energy effects on branching. Our calculations show that the ab initio and empirical surfaces give similar branching, with results that are in good agreement with recent experiments. Trajectory and RRKM branching results are also close, but the HNNO lifetimes are not. Anharmonic effects are a possible explanation of this discrepancy.

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author
; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
244
issue
1-2
pages
8 pages
publisher
Elsevier
external identifiers
  • scopus:0002847767
ISSN
0009-2614
DOI
10.1016/0009-2614(95)00881-4
language
English
LU publication?
no
additional info
Funding Information: KSB and GCS acknowledge the support of NASA Grant No. NCC2-774, and NSF Grant CHE90-16490. We thank S.P. Walch, W.L. Hase and S. Nordholm for helpful comments. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.
id
34bf9d44-3a84-4369-a0b1-d0a989d07c25
date added to LUP
2021-09-29 14:08:51
date last changed
2021-10-07 11:22:09
@article{34bf9d44-3a84-4369-a0b1-d0a989d07c25,
  abstract     = {{<p>We use RRKM theory to calculate rate constants and product branching fractions for NH+NO, comparing results for an ab initio surface and two recent empirical surfaces. In addition we compare trajectory and RRKM branching fractions based on the empirical surfaces, including an assessment of zero-point energy effects on branching. Our calculations show that the ab initio and empirical surfaces give similar branching, with results that are in good agreement with recent experiments. Trajectory and RRKM branching results are also close, but the HNNO lifetimes are not. Anharmonic effects are a possible explanation of this discrepancy.</p>}},
  author       = {{Simonson, Margaret and Bradley, Kimberly S. and Schatz, George C.}},
  issn         = {{0009-2614}},
  language     = {{eng}},
  month        = {{09}},
  number       = {{1-2}},
  pages        = {{19--26}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{RRKM studies of product branching in the NH+NO reaction}},
  url          = {{http://dx.doi.org/10.1016/0009-2614(95)00881-4}},
  doi          = {{10.1016/0009-2614(95)00881-4}},
  volume       = {{244}},
  year         = {{1995}},
}