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Cross-sections for O-2 + N system using the QCT method

Authors
  • MANKODI, TK
  • BHANDARKAR, UV
  • PURANIK, BP
Publication Date
Dec 03, 2018
Source
DSpace at IIT Bombay
Keywords
License
Unknown
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Abstract

Collision Induced Exchange cross-sections for the Zeldovich reaction N-2 + O reversible arrow NO + N for high energy atom-molecular collisions are calculated using the Quasi-Classical Trajectory method. The dynamical study ofO(2)+N collision is conducted using the (2)A' and (4)A' NO2 PESs reported Sayos et al. Cross-sections for the reverse exchange reaction involving NO + O collisions are also calculated and reported. In addition to these exchange reactions, Collision Induced Dissociation cross-sections for dissociation of molecules are also published. Overall, a cross-section database for four important atom-molecule reactions of the air chemistry is provided as supplementary material with this paper. (C) 2018 Elsevier B.V. All rights reserved.

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