Statistical modelling of NH+/ND+ + H2/HD/D2 branching ratios
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Frankcombe, Terry; Nyman, Gunnar
Description
In this work we study hydrogen isotope fractionation along the proposed gas-phase ammonia formation pathway at temperatures relevant to interstellar modelling. Specifically we study the isotopically substituted variants of the NH+ + H2 reaction, for which the primary product is NH2+ + H. Adiabatic capture theory calculations have been performed for the association reaction. A new potential-energy surface has been determined for the NH2+ product. An extensive set of rovibrational energy levels...[Show more]
dc.contributor.author | Frankcombe, Terry | |
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dc.contributor.author | Nyman, Gunnar | |
dc.date.accessioned | 2015-12-07T22:44:11Z | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | http://hdl.handle.net/1885/25088 | |
dc.description.abstract | In this work we study hydrogen isotope fractionation along the proposed gas-phase ammonia formation pathway at temperatures relevant to interstellar modelling. Specifically we study the isotopically substituted variants of the NH+ + H2 reaction, for which the primary product is NH2+ + H. Adiabatic capture theory calculations have been performed for the association reaction. A new potential-energy surface has been determined for the NH2+ product. An extensive set of rovibrational energy levels has been calculated for the NH2+ isotopologues described by this potential-energy surface. These rovibrational energy levels have been used to determine energy- and angular-momentum-resolved numbers of accessible product states from the NH 3+ isotopologue intermediates, which in turn have been averaged to give statistical branching fractions for all isotopically- substituted NH+ + H2 reactions. It is determined that in all cases where both hydrogen and deuterium are present, the NHD+ product is preferred. | |
dc.publisher | Royal Society of Chemistry | |
dc.source | Physical Chemistry Chemical Physics | |
dc.subject | Keywords: ammonia; deuterium; hydrogen; article; chemical model; chemistry; gas; quantum theory; rotation; statistical model; temperature; vibration; Ammonia; Deuterium; Gases; Hydrogen; Models, Chemical; Models, Statistical; Quantum Theory; Rotation; Temperature; | |
dc.title | Statistical modelling of NH+/ND+ + H2/HD/D2 branching ratios | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.identifier.citationvolume | 10 | |
dc.date.issued | 2008 | |
local.identifier.absfor | 030600 - PHYSICAL CHEMISTRY (INCL. STRUCTURAL) | |
local.identifier.ariespublication | u4222028xPUB36 | |
local.type.status | Published Version | |
local.contributor.affiliation | Frankcombe, Terry, College of Physical and Mathematical Sciences, ANU | |
local.contributor.affiliation | Nyman, Gunnar, Goteborg University | |
local.description.embargo | 2037-12-31 | |
local.bibliographicCitation.issue | 20 | |
local.bibliographicCitation.startpage | 3000 | |
local.bibliographicCitation.lastpage | 3013 | |
local.identifier.doi | 10.1039/b801384e | |
dc.date.updated | 2015-12-07T11:21:52Z | |
local.identifier.scopusID | 2-s2.0-43749102135 | |
local.identifier.thomsonID | 000255776900013 | |
Collections | ANU Research Publications |
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