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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus


IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

Online
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2196-7156
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Volume 227, Issue 9-11

Issues

Experimental and Theoretical Studies of Roaming Dynamics in the Unimolecular Dissociation of CH3NO2 to CH3O + NO

Zahra Homayoon
  • Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Joel M. Bowman
  • Corresponding author
  • Department of Chemistry and Cherry L Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322, USA
  • Email
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Arghya Dey / Chamara Abeysekera / Ravin Fernando / Arthur G. Suits
Published Online: 2013-07-08 | DOI: https://doi.org/10.1524/zpch.2013.0409

Abstract

Characteristic signatures of roaming are seen in the translational energy distribution and rotational energy distributions in the products CH3O + NO from the unimolecular dissociation of nitromethane in both theory and experiment. Calculations on a new global potential energy surface reveal the detailed roaming-isomerization dynamics in this process, and these are supported by the experimental observations. Calculations find a characteristic of roaming, namely production of vibrationally excited CH3O, which is consistent with experiment. This continues to challenge the conventional idea in transition state theory of a localized transition state bottleneck that is a cornerstone of chemical reaction theory.

Keywords: Roaming Reaction; Photochemistry; Theoretical Dynamics; Trajectory Calculations; Potential Energy Surfaces; Isomerization

About the article

Received: 2013-03-05

Published Online: 2013-07-08

Published in Print: 2013-11-01


Citation Information: Zeitschrift für Physikalische Chemie, Volume 227, Issue 9-11, Pages 1267–1280, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0409.

Export Citation

© 2013 by Walter de Gruyter Berlin Boston. This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. BY-NC-ND 4.0

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