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dc.contributor.authorDora, Amar
dc.contributor.authorBryjko, Lilianna
dc.contributor.authorvan Mourik, Tanja
dc.contributor.authorTennyson, Jonathan
dc.date.accessioned2014-01-09T12:01:02Z
dc.date.available2014-01-09T12:01:02Z
dc.date.issued2012-01
dc.identifier.citationDora , A , Bryjko , L , van Mourik , T & Tennyson , J 2012 , ' Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method ' Journal of Chemical Physics , vol. 136 , no. 2 , 024324 . https://doi.org/10.1063/1.3675448en
dc.identifier.issn0021-9606
dc.identifier.otherPURE: 22041898
dc.identifier.otherPURE UUID: 6f3156c4-291b-4484-a6e6-a7a19e58be17
dc.identifier.otherScopus: 84855938011
dc.identifier.otherORCID: /0000-0001-7683-3293/work/57088486
dc.identifier.urihttp://hdl.handle.net/10023/4328
dc.descriptionThis project was funded by the UK Engineering and Physical Sciences Research Council.en
dc.description.abstractR-matrix calculations on electron collisions with the purine bases found in DNA and RNA (i.e., adenine and guanine) are presented. Resonant anion states of these systems are identified by employing different approximation levels of ab initiotheoretical methods, such as the static exchange, the static exchange plus polarization, and the close-coupling methods. The results are compared with other available calculations and experiments. All of these ab initio approximations, which we refer to as a scattering “model,” give four shape resonances of 2 A ′′ (π) symmetry within the energy range of 10 eV for both molecules. For adenine, the most sophisticated method, the close-coupling model, gives two very narrow 2 A ′ (σ) symmetry Feshbach-type resonances at energies above 5 eV. Quantitative results for the total elastic and electronic excitation cross sections are also presented.
dc.format.extent8
dc.language.isoeng
dc.relation.ispartofJournal of Chemical Physicsen
dc.rightsCopyright 2012, 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, Vol 136, Issue 2, and may be found at: http://scitation.aip.org/content/aip/journal/jcp/136/2/10.1063/1.3675448en
dc.subjectElectron scatteringen
dc.subjectPolarisationen
dc.subjectDNAen
dc.subjectElasticityen
dc.subjectElectric dipole momentsen
dc.subjectExcitation energiesen
dc.subjectQ Scienceen
dc.subject.lccQen
dc.titleLow-energy electron scattering with the purine bases of DNA/RNA using the R-matrix methoden
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1063/1.3675448
dc.description.statusPeer revieweden


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