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dc.creatorWoon, D. E.en_US
dc.date.accessioned2007-11-20T17:16:20Z
dc.date.available2007-11-20T17:16:20Z
dc.date.issued1995en_US
dc.identifier1995-FC-08en_US
dc.identifier.urihttp://hdl.handle.net/1811/29922
dc.description$^{1}$M. A. Anderson and L. M. Ziurys, Astrophys. J. 439, L25 (1995).en_US
dc.descriptionAuthor Institution: Molecular Research Institute, 845 Page Mill Rd, Palo Alto, CA 94304en_US
dc.description.abstractSeveral species which are candidates for interstellar magnesium-bearing molecules have been studied with correlated ab initio methods and large correlation consistent basis sets. Equilibrium structures, rotational constants, dipole moments, and harmonic frequencies have been computed in order to assist in the search for these species in the interstellar medium. In the case of MgCCH $(^{2}\Sigma)$, a comparison is made with the recent laboratory observations of anderson and $Ziurys,^{1}$ who report $B_{0} = 5010.4 MHz$; the computed value of Be [RCCSD(T)/cc-pCVTZ] = 4927 MHz. Cyclic $MgC_{2} (^{1}A_{1})$ was found to be slightly more stable than linear MgCC $(^{1}\Sigma)$ by about 13 kcal/mol [CMRCl+Q/cc-pVTZ]. Also of interest are the energetics for $Mg (^{2}S) + CCH (^{2}\Sigma) \rightarrow MgCCH (^{2}\Sigma) \rightarrow MgC_{2} (^{1}A_{1}) + H (^{2}S),$ which indicate that the net gas phase reaction is substantially endoergic and thus very unlikely to occur in the interstellar medium.en_US
dc.format.extent50898 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAN AB INITI STUDY OF LINEAR MgCCH AND MgCC AND CYCLIC $MgC_{2}$.en_US
dc.typearticleen_US


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