dc.creator Woon, D. E. en_US dc.date.accessioned 2007-11-20T17:16:20Z dc.date.available 2007-11-20T17:16:20Z dc.date.issued 1995 en_US dc.identifier 1995-FC-08 en_US dc.identifier.uri http://hdl.handle.net/1811/29922 dc.description $^{1}$M. A. Anderson and L. M. Ziurys, Astrophys. J. 439, L25 (1995). en_US dc.description Author Institution: Molecular Research Institute, 845 Page Mill Rd, Palo Alto, CA 94304 en_US dc.description.abstract Several 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.extent 50898 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title AN AB INITI STUDY OF LINEAR MgCCH AND MgCC AND CYCLIC $MgC_{2}$. en_US dc.type article en_US
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