Trajectory study of the effect of energy barrier location on the energy disposal for the reaction O(3P)+Cl2-> OCl+Cl (Journal article)

Kosmas, Agnie M.

The mode of partitioning of total energy available in the reaction O(3P)+Cl2β†’OCl+Cl is investigated as a function of the initial collision energy, in correlation with Polanyi's adiabaticity rules, using a series of related LEPS-type potential energy functions. All surfaces possess a classical energy barrier of similar height located in the entrance valley of the reaction, but present a small, gradual displacement of the top of the barrier to later positions along the approach coordinate. Quasiclassical trajectory calculations on these surfaces indicate marked differences in the disposal of total energy and the dynamical behaviour of the reaction. Also the effect of excess reagent vibration is investigated.
Institution and School/Department of submitter: Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
URI: https://olympias.lib.uoi.gr/jspui/handle/123456789/9774
Link: http://www.nrcresearchpress.com/doi/abs/10.1139/v94-098#.Us_E3vu2aho
Publisher: Canadian Science Publishing
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

Files in This Item:
File Description SizeFormat 
Mylona-Kosmas-1994-Trajectory study of the effect.pdf418.75 kBAdobe PDFView/Open    Request a copy


 Please use this identifier to cite or link to this item:
https://olympias.lib.uoi.gr/jspui/handle/123456789/9774
  This item is a favorite for 0 people.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.