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Title:Molecules in laboratory and in interstellar space?
Author(s):Thimmakondu, Venkatesan S.
Abstract:\begin{wrapfigure}{r}{0.5\textwidth} \vspace{-32pt} \begin{center} \includegraphics[width=0.40\textwidth]{venky-ismsfig.eps} \end{center} \vspace{-32pt} \end{wrapfigure} In this talk, the quantum chemistry of astronomically relevant molecules will be outlined with an emphasis on the structures and energetics of C$_7$H$_2$ isomers, which are yet to be identified in space. Although more than 100's of isomers are possible for C$_7$H$_2$, to date only 6 isomers had been identified in the laboratory.\footnote{Apponi, A. P.
McCarthy, M. C.
Gottlieb, C. A.
Thaddeus, P. Laboratory Detection of Four New Cumulene Carbenes: H$_2$C$_7$, H$_2$C$_8$, H$_2$C$_9$, and D$_2$C$_{10}$, {\emph {Astrophys. J.}} 2000, 530, 357-361.}$^{,}$\footnote{ Ball, C. D
McCarthy, M. C.
Thaddeus, P. Cavity Ringdown Spectroscopy of the Linear Carbon Chains HC$_7$H, HC$_9$H, HC$_{11}$H, and HC$_{13}$H. {\emph {J. Chem. Phys.}} 2000, 112, 10149-10155.}$^{,}$\footnote{Dua, S.
Blanksby, S. J.
Bowie, J. H. Formation of Neutral C$_7$H$_2$ Isomers from Four Isomeric C$_7$H$_2$ Radical Anion Precursors in the Gas Phase. {\emph {J. Phys. Chem. A}}, 2000, 104, 77-85.} The equilibrium geometries of heptatriynylidene ({\bf 1}), cyclohepta-1,2,3,4-tetraen-6-yne ({\bf 2}), and heptahexaenylidene ({\bf 3}), which we had investigated theoretically will be discussed briefly.\footnote{Thimmakondu, V. S. The equilibrium geometries of heptatriynylidene, cyclohepta-1,2,3,4-tetraen-6-yne, and heptahexaenylidene, {\emph {Comput. Theoret. Chem.}} 2016, 1079, 1-10.} While {\bf 1} and {\bf 3} are observed in the laboratory, {\bf 2} is a hypothetical molecule. The theoretical data may be useful for the laboratory detection of {\bf 2} and astronomical detection of {\bf 2} and {\bf 3}.
Issue Date:2016-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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