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Quantum chemical studies of carbon-13 equilibrium fractionation in ion–molecule reactions

dc.contributor.authorLohr, Lawrence L. Jr.en_US
dc.date.accessioned2010-05-06T22:32:31Z
dc.date.available2010-05-06T22:32:31Z
dc.date.issued1998-05-15en_US
dc.identifier.citationLohr, Lawrence L. (1998). "Quantum chemical studies of carbon-13 equilibrium fractionation in ion–molecule reactions." The Journal of Chemical Physics 108(19): 8012-8019. <http://hdl.handle.net/2027.42/70679>en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/70679
dc.description.abstractAb initio computational quantum chemical methods are used to calculate reduced partition function ratios for all isotopomers of CO, HCO+,HCO+, and HOC+HOC+ involving the nuclides 1H,1H, 2H2H (D), 12C,12C, 13C,13C, 16O,16O, and 18O.18O. The ratios are used to calculate equilibrium constants for the reaction pairs HCO+/CO,HCO+/CO, HOC+/CO,HOC+/CO, and C+/CO.C+/CO. Both simple proton transfers and more complex isotopic variants involving the breaking and reforming of CO bonds are considered. The probable pathways for the HCO+/COHCO+/CO and C+/COC+/CO exchange reactions are explored in detail using high-accuracy quantum chemical calculations. It appears most likely that the HCO+/COHCO+/CO reaction proceeds through exothermic formation of the linear adduct OCHCO+OCHCO+ with D∞hD∞h symmetry. Similarly, the C+/COC+/CO reaction proceeds along a spin-allowed pathway with exothermic formation of the linear adduct COC+COC+ with D∞hD∞h symmetry. An alternate but higher energy spin-allowed pathway for the C+/COC+/CO reaction passes through a transition state with only CsCs symmetry and a locally stable intermediate with C2vC2v symmetry. In the ISM these reactions may proceed by these direct pathways or indirectly through coupled exothermic reaction pairs involving other species to achieve 13C/12C13C/12C isotope exchange. © 1998 American Institute of Physics.en_US
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dc.publisherThe American Institute of Physicsen_US
dc.rights© The American Institute of Physicsen_US
dc.titleQuantum chemical studies of carbon-13 equilibrium fractionation in ion–molecule reactionsen_US
dc.typeArticleen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1055en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/70679/2/JCPSA6-108-19-8012-1.pdf
dc.identifier.doi10.1063/1.476240en_US
dc.identifier.sourceThe Journal of Chemical Physicsen_US
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dc.owningcollnamePhysics, Department of


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