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
Collisional energy transfer in CH3 radical decomposition—experiment versus theory
2002 (engelsk)Inngår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 4, s. 4372-4378Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Experimentally determined incubation times in the thermal decomposition of methyl radicals were used to obtain collisional energy transfer probability information by adopting a discrete vibrational energy level masterequation scheme with specific rate constants from the statistical adiabatic channel model. The agreement with information from classical molecular dynamic, MD, simulations of CH3–Ar collisions was shown to be remarkably good. Results from MD simulations also support the assumption of thermally equilibrated rotations used here and in earlier work. The sensitivity of the pressure fall-off behaviour of the decomposition channels to remaining uncertainties in the energy transfer profiles is shown to be significant, in this case, as a consequence of the large number of collisions needed to reach activation. Nevertheless, we find classical molecular dynamics simulation to be useful and a good starting point in obtaining the collisional energy transfer kernel to be used in master-equation calculations treating the most obvious quantum effects through the use of discrete energy levels at low energies.

sted, utgiver, år, opplag, sider
2002. Vol. 4, s. 4372-4378
HSV kategori
Identifikatorer
URN: urn:nbn:se:du-23347DOI: 10.1039/B110267MOAI: oai:DiVA.org:du-23347DiVA, id: diva2:1046336
Tilgjengelig fra: 2016-11-14 Laget: 2016-11-14 Sist oppdatert: 2017-11-29bibliografisk 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: 42 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