du.sePublikasjoner
Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • chicago-author-date
  • chicago-note-bibliography
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Simple analysis of intermolecular potentials: The mBq pair potential for collisions and energy transfer
2001 (engelsk)Inngår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 3, nr 12, s. 2209-2215Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2001. Vol. 3, nr 12, s. 2209-2215
HSV kategori
Identifikatorer
URN: urn:nbn:se:du-23354DOI: 10.1039/B100338KOAI: oai:DiVA.org:du-23354DiVA, id: diva2:1046370
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
HSV kategori
Identifikatorer
urn:nbn:se:du-23355 (URN)91-974011-0-2 (ISBN)
Disputas
(engelsk)
Opponent
Veileder
Tilgjengelig fra: 2016-11-14 Laget: 2016-11-14 Sist oppdatert: 2016-11-14bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekst

Søk i DiVA

Av forfatter/redaktør
Svedung, Harald
I samme tidsskrift
Physical Chemistry, Chemical Physics - PCCP

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 20 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • chicago-author-date
  • chicago-note-bibliography
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf