STRUCTURES AND ROTATIONAL CONSTANTS OF $C_{4}O$ AND $C_{5}O$
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Date
1987
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Ohio State University
Abstract
The microwave spectrum of $C_{3}O$ has recently been observed in interstellar $space^{1}$. This has led to speculation that $C_{5}O$, and perhaps $C_{4}O$, may also be present in the interstellar $medium^{2}$. The goal of the present calculations in to predict rotational constants accurately enough to allow a search for these rotational lines in the interstellar medium. Molecular orbital calculations have been performed at the Hartree-Fock (HF) and post-HF (MP3) levels using Pople'n $6-31^{\ast}$ basis $set^{3}$. Results for $C_{4}O$ and $C_{5}O$ are compared to previous work on $C_{3}O^{4}$. Trends in structure, electronic configuration, and rotational constants are discussed.
Description
$^{1}$ H. E. Matthews, W. M. Irvine, P. Friberg, R. D. Brown, and P. D. Godfrey, Nature 310, 125 (1984). $^{2}$ B E. Turner, private communication. $^{3}$ P. C. Hariharan and J. A. Pople, Chem. Phys. Lett. 66, 217 (1972). $^{4}$ R. D. Brown and E. H. N. Rice, J. Am. Chem. Soc. 106, 6475 (1984).
Author Institution: Department of Chemistry, John Carroll University
Author Institution: Department of Chemistry, John Carroll University