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Collisional deactivation of CF3I - a molecular dynamics simulation
1999 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 248, no 2-3, 195-211 p.Article in journal (Refereed) Published
Abstract [en]

The detailed mechanisms of ro-vibrational energy transfer in collisions between CF3I and argon or propane are investigated. Molecular dynamics simulations of collisions between a reactant CF3I molecule at energies from 50 to 200 kJrmol with medium argon or propane at selected initial temperatures are interpreted in terms of ergodic collision limits. The intramolecular potential used for CF3I is a Morse-stretchrharmonic-bend type function with parameters fitted to equilibrium structure, normal mode frequencies and dissociation energies. Simple generic Buckingham type pair-potentials are used for intermolecular atom–atom interactions. Energy transfer is related to i. geometry of collision, ii. impact parameter, iii. number of atom–atom encounters, iv. average dynamical hardness of interaction at atom–atom collisions, v. number of minima in the center of mass separation and vi. lifetime of the collisional complex. The energy transfer in our molecular dynamics calculations is compared with experimental results for the same colliders. The observed trends are interpreted in terms of detailed collisional mechanisms. Our results highlight the importance of rotational excitation and the repulsive part of the intermolecular potential.

Place, publisher, year, edition, pages
1999. Vol. 248, no 2-3, 195-211 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:du-23352DOI: 10.1016/S0301-0104(99)00263-3OAI: oai:DiVA.org:du-23352DiVA: diva2:1046358
Available from: 2016-11-14 Created: 2016-11-14 Last updated: 2016-11-14Bibliographically approved
In thesis
1. Dynamical theory of collisional energy transfer between reactant and medium molecules
Open this publication in new window or tab >>Dynamical theory of collisional energy transfer between reactant and medium molecules
2001 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Göteborg: Göteborgs universitet, 2001
National Category
Physical Chemistry
Identifiers
urn:nbn:se:du-23355 (URN)91-974011-0-2 (ISBN)
Public defence
(English)
Opponent
Supervisors
Available from: 2016-11-14 Created: 2016-11-14 Last updated: 2016-11-14Bibliographically approved

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CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf