Publication:
HeH+Collisions with H2: rotationally inelastic cross sections and rate coefficients from quantum dynamics at interstellar temperatures

dc.contributor.coauthorGiri, K.
dc.contributor.coauthorGonzalez-Sanchez, L.
dc.contributor.coauthorBiswas, R.
dc.contributor.coauthorGianturco, F.A.
dc.contributor.coauthorSathyamurthy, N.
dc.contributor.coauthorLourderaj, U.
dc.contributor.coauthorWester, R.
dc.contributor.departmentDepartment of Chemistry
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T12:45:20Z
dc.date.issued2022
dc.description.abstractWe report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values are fitted using an artificial neural network method and used in quantum close coupling calculations for different initial states of both rotors, in their ground electronic states, over a range of collision energies. The state-to-state cross section results are used to compute the rate coefficients over a range of temperatures relevant to interstellar conditions. By comparing the four dimensional quantum results with those obtained by a reduced-dimensions approach that treats the H2molecule as an averaged, nonrotating target, it is shown that the reduced dimensionality results are in good accord with the four dimensional results as long as the HeH+molecule is not initially rotationally excited. By further comparing the present rate coefficients with those for HeH+-H and for HeH+-He, we demonstrate that H2molecules are the most effective collision partners in inducing rotational excitation in HeH+cation at interstellar temperatures. The rotationally inelastic rates involving o-H2and p-H2excitations are also obtained and they turn out to be, as in previous systems, orders of magnitude smaller than those involving the cation. The results for the H2molecular partner clearly indicate its large energy-transfer efficiency to the HeH+system, thereby confirming its expected importance within the kinetics networks involving HeH+in interstellar environments.
dc.description.fulltextYES
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.indexedbyPubMed
dc.description.issue14
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipAustrian Science Fund (FWF)
dc.description.sponsorshipSpanish Government (MINECO)
dc.description.sponsorshipMinisterio de Ciencia e Innovación (MCIN) / Agencia Estatal de Investigació (AEI) 10.13039/501100011033
dc.description.versionPublisher version
dc.description.volume126
dc.identifier.doi10.1021/acs.jpca.1c10309
dc.identifier.eissn1520-5215
dc.identifier.embargoNO
dc.identifier.filenameinventorynoIR03649
dc.identifier.issn1089-5639
dc.identifier.quartileQ2
dc.identifier.scopus2-s2.0-85128182486
dc.identifier.urihttps://doi.org/10.1021/acs.jpca.1c10309
dc.identifier.wos422935900071
dc.keywordsCalculations
dc.keywordsEnergy transfer
dc.keywordsMolecules
dc.keywordsNeural networks
dc.keywordsPotential energy
dc.keywordsPotential energy surfaces
dc.keywordsQuantum chemistry
dc.language.isoeng
dc.publisherAmerican Chemical Society (ACS)
dc.relation.grantnoP29558?N36
dc.relation.grantnoPGC2018-09644-B-100
dc.relation.ispartofJournal of Physical Chemistry A
dc.relation.urihttp://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/10503
dc.subjectChemistry
dc.titleHeH+Collisions with H2: rotationally inelastic cross sections and rate coefficients from quantum dynamics at interstellar temperatures
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorYurtsever, İsmail Ersin
local.publication.orgunit1College of Sciences
local.publication.orgunit2Department of Chemistry
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relation.isOrgUnitOfPublication.latestForDiscovery035d8150-86c9-4107-af16-a6f0a4d538eb
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