Quantum chemical studies of carbon-13 equilibrium fractionation in ion–molecule reactions
dc.contributor.author | Lohr, Lawrence L. Jr. | en_US |
dc.date.accessioned | 2010-05-06T22:32:31Z | |
dc.date.available | 2010-05-06T22:32:31Z | |
dc.date.issued | 1998-05-15 | en_US |
dc.identifier.citation | Lohr, 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.uri | https://hdl.handle.net/2027.42/70679 | |
dc.description.abstract | Ab 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.format.mimetype | text/plain | |
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dc.publisher | The American Institute of Physics | en_US |
dc.rights | © The American Institute of Physics | en_US |
dc.title | Quantum chemical studies of carbon-13 equilibrium fractionation in ion–molecule reactions | en_US |
dc.type | Article | en_US |
dc.subject.hlbsecondlevel | Physics | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1055 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/70679/2/JCPSA6-108-19-8012-1.pdf | |
dc.identifier.doi | 10.1063/1.476240 | en_US |
dc.identifier.source | The Journal of Chemical Physics | en_US |
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dc.owningcollname | Physics, Department of |
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