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Simple analysis of intermolecular potentials: The mBq pair potential for collisions and energy transfer
2001 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 3, no 12, 2209-2215 p.Article in journal (Refereed) Published
Abstract [en]

We have investigated and compared four different theoretical and empirical procedures for the generation of simple but reliable pairwise atomÈatom potentials to be used as components in the construction of intermolecular potentials. A method is proposed wherein the parameters of a modified Buckingham potential with atomic monopoles (mBq potential) is obtained by Ðtting to MP2 energies for interacting molecules confined to approach in selected symmetry directions. The results for 31 atomic pairs are compared with earlier results obtained by electron gas density functional theory, best available quantum chemical calculation or spectroscopic Ðt. The evidence is that the mBq potentials can be of signiÐcant practical value in a wide range of applications.

Place, publisher, year, edition, pages
2001. Vol. 3, no 12, 2209-2215 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:du-23354DOI: 10.1039/B100338KOAI: oai:DiVA.org:du-23354DiVA: diva2:1046370
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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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
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  • asciidoc
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