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dc.creatorFukuzawa, K.en_US
dc.creatorOsamura, Y.en_US
dc.creatorSchaefer, H. F., IIIen_US
dc.date.accessioned2006-06-15T19:04:27Z
dc.date.available2006-06-15T19:04:27Z
dc.date.issued1998en_US
dc.identifier1998-RG-06en_US
dc.identifier.urihttp://hdl.handle.net/1811/18936
dc.descriptionAuthor Institution: Department of Chemistry, Faculty of Science, Rikkyo University; Center for Computational Quantum Chemistry, University of Georgiaen_US
dc.description.abstractThe dissociative recombination reaction between $HC_{3}NH^{+}$ and an electron is one of the major route to produe canoacetylene. $HC_{3}N$, in interstellar clouds. We have studied various pathways of this recombination reaction producing $HC_{3}N$ and its isomers, $HNC_{3}$, HCCNC and HCNCC, theoretically. Potential energy surfaces for the processes from neutralized $HC_{3}NH$ are examined by using the ab initio molecular orbital method. The calculated result shows that HCCNC is also produced via the isomerization processes in addition to the products $HC_{3}N$ and HNCCC from the direct hydrogen dissociation. Several product channels $C_{2}H + HNC, C_{2}H + HCN, NH + C_{3}H, CN + C_{2}H_{2}, C_{3} + NH_{2}$ and $C_{3}N + H_{2}$ are shown to be energetically possible based on the thermochemical relationships.en_US
dc.format.extent113555 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleMOLECULAR ORBITAL STUDY OF THE DISSOCIATIVE RECOMBINATION; $HC_{3}NH^{+} + e^{-}$. IS IT POSSIBLE TO PRODUCE ALL OF ISOMERS OF CYANOACETYLENE?en_US
dc.typearticleen_US


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