THE EQUILIBRIUM GEOMETRIES OF $C_{3}$ AND $C_{3}$

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1994

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Ohio State University

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Making use of large-scale CCSD(T)-$calcualtions^{1}$ the equilibrium geometry of $C_{5}$ was calculated to be linear with $R_{1e}$ (outer CC) = 1.28959 {\AA} and $R_{2e}$ (inner CC) = 1.28190 {\AA}, with uncertainties of ca 0.0005 {\AA}. The corresponding equilibrium rotational constant is $B_{e}$ = 25550.6 MHz in good agreement with an approximate experimental value of 2548.7 $MHz.^{2}$ Analogous calculations of $C_{3}$ yield a linear equilibrium structure with $R_{e}$ = 1.29431 {\AA} for $C_{2}$ a value of 1.24209 {\AA} is obtained. The latter differs from $experiment^{3}$ by 0.0004 {\AA}.

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$^{1}$Coupled Cluster method with single and double excitation operators and a quasiperturbative treatment of the effects of connected triple excitations; K. Ragavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). $^{2}$N. Moazzon-Ahmadi, S.D. Flatt and A.R.W. McKrllar, Chem. Phys. Lett, 186, 201 (1991). $^{3}$K.P Huber and G. Hersberg, Molecular Spectra and Molecular Structure, IV Constats of Diatomie Molecules, Van Nostrand, New York, 1979.
Author Institution: Instutut f\""{u}r Physikalische Chemie, der Universit\""{a}t

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