A comparative study of the low energy HD plus o-/p-H-2 rotational excitation/de-excitation collisions and elastic scattering

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dc.contributor.authorSultanov, Renat A. [UNESP]
dc.contributor.authorGuster, Dennis
dc.contributor.authorAdhikari, Sadhan Kumar [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionSt Cloud State Univ
dc.date.accessioned2013-09-30T19:01:45Z
dc.date.accessioned2014-05-20T14:13:29Z
dc.date.available2013-09-30T19:01:45Z
dc.date.available2014-05-20T14:13:29Z
dc.date.issued2012-03-01
dc.description.abstractThe Diep and Johnson (DJ) H-2-H-2 potential energy surface (PES) obtained from the first principles [P. Diep, K. Johnson, J. Chem. Phys. 113, 3480 (2000); 114, 222 (2000)], has been adjusted through appropriate rotation of the three-dimensional coordinate system and applied to low-temperature (T < 300 K) HD+o-/p-H-2 collisions of astrophysical interest. A non-reactive quantum mechanical close-coupling method is used to carry out the computation for the total rotational state-to-state cross sections sigma(j1j2)-> j(1)'j(2)'(epsilon) and corresponding thermal rate coefficients k(j1j2)-> j(1)'j(2)'(T). A rather satisfactory agreement has been obtained between our results computed with the modified DJ PES and with the newer H-4 PES [A. I. Boothroyd, P. G. Martin, W. J. Keogh, M. J. Peterson, J. Chem. Phys. 116, 666 (2002)], which is also applied in this work. A comparative study with previous results is presented and discussed. Significant differences have been obtained for few specific rotational transitions in the H-2/HD molecules between our results and previous calculations. The low temperature data for k(j1j2)-> j(1)'j(2)'(T) calculated in this work can be used in a future application such as a new computation of the HD cooling function of primordial gas, which is important in the astrophysics of the early Universe. Copyright 2012 Author(s). This article is distributed under a Creative Commons Attribution 3.0 Unported License. [http://dx.doi.org/10.1063/1.3699203]en
dc.description.affiliationUNESP Univ Estadual Paulista, Inst Fis Teor, BR-01140 São Paulo, Brazil
dc.description.affiliationSt Cloud State Univ, Dept Informat Syst, St Cloud, MN 56301 USA
dc.description.affiliationSt Cloud State Univ, BCRL, St Cloud, MN 56301 USA
dc.description.affiliationUnespUNESP Univ Estadual Paulista, Inst Fis Teor, BR-01140 São Paulo, Brazil
dc.description.sponsorshipOffice of Sponsored Programs (OSP)
dc.description.sponsorshipSt. Cloud State University
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.format.extent19
dc.identifierhttp://dx.doi.org/10.1063/1.3699203
dc.identifier.citationAip Advances. Melville: Amer Inst Physics, v. 2, n. 1, p. 19, 2012.
dc.identifier.doi10.1063/1.3699203
dc.identifier.fileWOS000302225400099.pdf
dc.identifier.issn2158-3226
dc.identifier.lattes8031087349809439
dc.identifier.urihttp://hdl.handle.net/11449/24634
dc.identifier.wosWOS:000302225400099
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP)
dc.relation.ispartofAip Advances
dc.relation.ispartofjcr1.653
dc.relation.ispartofsjr0,472
dc.rights.accessRightsAcesso aberto
dc.sourceWeb of Science
dc.titleA comparative study of the low energy HD plus o-/p-H-2 rotational excitation/de-excitation collisions and elastic scatteringen
dc.typeArtigo
dcterms.licensehttp://www.aip.org/pubservs/web_posting_guidelines.html
dcterms.rightsHolderAmer Inst Physics
unesp.author.lattes8031087349809439
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Física Teórica (IFT), São Paulopt

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