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Pair-potential model for simulation of collisional energy transfer: quantum effects and hardness dependence
2001 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 3, no 12, 2216-2222 p.Article in journal (Refereed) Published
Abstract [en]

A study of the sensitivity of energy transfer efficiency in molecular collisions is reported with special focus on the hardness of repulsion in atomÈatom contact. An improved pair potential is proposed with independent parameters for atomic size, attraction and hardness determined speciÐcally for a chosen atom pair by supermolecular quantum chemistry or equivalent experimental interaction data. Colinear and full 3D collisions of atomÈdiatomic molecule collisions are simulated using classical or quantum (in the colinear case) mechanics to illustrate : (i) remarkable agreement between classical and quantum dynamics for VÈT energy transfer ; (ii) greater sensitivity to hardness than to attraction and (iii) suitability of MP2 energies in symmetry constrained axial directions as a data set for the determination of pair-potential parameters.

Place, publisher, year, edition, pages
2001. Vol. 3, no 12, 2216-2222 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:du-23353DOI: 10.1039/B008551KOAI: oai:DiVA.org:du-23353DiVA: diva2:1046360
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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Svedung, Harald
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CiteExportLink to record
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Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • chicago-author-date
  • chicago-note-bibliography
  • 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
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  • asciidoc
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