Skip navigation
Skip navigation
A change is coming. Click to see a sneak peek of the new Open Research Repository.

The dynamics of the H₂+CO⁺ reaction on an interpolated potential energy surface

Download (305.16 kB)

link to publisher version

  • Altmetric Citations

Ramazani, Shapour; Frankcombe, Terry J.; Andersson, Stefan; Collins, Michael A.

Description

A potential energy surface that describes the title reaction has been constructed by interpolation of ab initio data. Classical trajectory studies on this surface show that the total reaction rate is close to that predicted by a Langevin model, although the mechanism is more complicated than simple ion-molecule capture. Only the HCO⁺ + H product is observed classically. An estimate of the magnitude of rotational inelastic scattering is also reported.

dc.contributor.authorRamazani, Shapour
dc.contributor.authorFrankcombe, Terry J.
dc.contributor.authorAndersson, Stefan
dc.contributor.authorCollins, Michael A.
dc.date.accessioned2015-11-25T23:12:30Z
dc.date.available2015-11-25T23:12:30Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/16809
dc.description.abstractA potential energy surface that describes the title reaction has been constructed by interpolation of ab initio data. Classical trajectory studies on this surface show that the total reaction rate is close to that predicted by a Langevin model, although the mechanism is more complicated than simple ion-molecule capture. Only the HCO⁺ + H product is observed classically. An estimate of the magnitude of rotational inelastic scattering is also reported.
dc.description.sponsorshipfinancial support from the Ministry of Science, Research and Technology of Iran, and from Shiraz University.
dc.publisherAmerican Institute of Physics (AIP)
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 26/11/15). Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.3156805
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Ab initio; Classical trajectories; Langevin models; Potential energy surfaces; Quantum chemistry; Reaction rates; Potential energy
dc.titleThe dynamics of the H₂+CO⁺ reaction on an interpolated potential energy surface
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume130
dc.date.issued2009
local.identifier.absfor030703
local.identifier.ariespublicationu4217927xPUB393
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationRamazani, Shapour, Shiraz University, Iran
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.contributor.affiliationAndersson, Stefan, Leiden University, Netherlands
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University
local.identifier.essn1089-7690
local.bibliographicCitation.issue24
local.bibliographicCitation.startpage244302
local.bibliographicCitation.lastpage9
local.identifier.doi10.1063/1.3156805
dc.date.updated2016-02-24T10:43:00Z
local.identifier.scopusID2-s2.0-67650446985
local.identifier.thomsonID000267600400014
CollectionsANU Research Publications

Download

File Description SizeFormat Image
01_Ramazani_The_dynamics_of_the_H₂+CO⁺_2009.pdf305.16 kBAdobe PDFThumbnail
Show simple item record


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  17 November 2022/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator