RRKM studies of product branching in the NH+NO reaction
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/34bf9d44-3a84-4369-a0b1-d0a989d07c25
- author
- Simonson, Margaret LU ; Bradley, Kimberly S. and Schatz, George C.
- publishing date
- 1995-09-29
- 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}}, }