ON THE ESR OF SMALL CARBON CLUSTERS
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Date
1988
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Publisher
Ohio State University
Abstract
Electron spin resonance (ESR) signals attributed to the linear $C_{4}, C_{6}, C_{8}$, and $C_{10}$ molecules in their lowest 3E states, oresunably their ground states, have recently been observed in solid neon and argon matricies at $^{4}K_{1}$, Hyperfine interaction in the $^{13}Cn$ molecules was small, indicating cumulene-line bonding with the unpaired spins in p orbitala. The zero field splitting parameters, (D), were found to be 0.236, 0.363, 0.783, and $0.190 cm^{-1}$, respectively, in solid neon. Ab initio molecular orbital calculations have been performed to help interpret this data. The increase in (D) through $C_{8}$ is attributed to a corresponding variation in the spin-orbit coupling with low lying states, principally the 1Eg as the chains lengthen. Gross orbital spin populations and energy difference, were obtained from Hartree-Pock calculations is order to interpret the his and (D) data, respectively. Fot $C_{4}$ and $C_{6}$ electron correlation was included via second $(MP_{2})$ and third $(MP_{3})$ order Moller-Plesset perturbation theory.
Description
$^{1}$ R. J. Van Zee, R. F. Ferrante, K. J. Zeringue. W. Weltner, Jr., and D. W. Ewing, J. Chem. Phys., submitted.
Author Institution: Department of Chemistry, John Carroll University
Author Institution: Department of Chemistry, John Carroll University