dc.creator Fukuzawa, K. en_US dc.creator Osamura, Y. en_US dc.creator Schaefer, H. F., III en_US dc.date.accessioned 2006-06-15T19:04:27Z dc.date.available 2006-06-15T19:04:27Z dc.date.issued 1998 en_US dc.identifier 1998-RG-06 en_US dc.identifier.uri http://hdl.handle.net/1811/18936 dc.description Author Institution: Department of Chemistry, Faculty of Science, Rikkyo University; Center for Computational Quantum Chemistry, University of Georgia en_US dc.description.abstract The 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.extent 113555 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title MOLECULAR ORBITAL STUDY OF THE DISSOCIATIVE RECOMBINATION; $HC_{3}NH^{+} + e^{-}$. IS IT POSSIBLE TO PRODUCE ALL OF ISOMERS OF CYANOACETYLENE? en_US dc.type article en_US
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