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Collisional deactivation of CF3I - a molecular dynamics simulation
1999 (engelsk)Inngår i: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 248, nr 2-3, s. 195-211Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
1999. Vol. 248, nr 2-3, s. 195-211
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Identifikatorer
URN: urn:nbn:se:du-23352DOI: 10.1016/S0301-0104(99)00263-3OAI: oai:DiVA.org:du-23352DiVA, id: diva2:1046358
Tilgjengelig fra: 2016-11-14 Laget: 2016-11-14 Sist oppdatert: 2017-11-29bibliografisk kontrollert
Inngår i avhandling
1. Dynamical theory of collisional energy transfer between reactant and medium molecules
Åpne denne publikasjonen i ny fane eller vindu >>Dynamical theory of collisional energy transfer between reactant and medium molecules
2001 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
sted, utgiver, år, opplag, sider
Göteborg: Göteborgs universitet, 2001
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urn:nbn:se:du-23355 (URN)91-974011-0-2 (ISBN)
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(engelsk)
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Veileder
Tilgjengelig fra: 2016-11-14 Laget: 2016-11-14 Sist oppdatert: 2016-11-14bibliografisk kontrollert

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