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THE ELECTRONIC STRUCTURE OF $C_{4}{^{\ast}}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/16875

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Title: THE ELECTRONIC STRUCTURE OF $C_{4}{^{\ast}}$
Creators: Wang, Z. Z.; Diffenderfer, R. N.; Shavitt, Isaiah
Issue Date: 1984
Abstract: Electronic structure calculations were carried out for the $C_{4}$ molecule in the linear $(^{3}\Sigma^{-}_{g})$ and rhombus (bicylic, $^{1}A_{g}$) configurations. The calculations used double-zeta (DZ) and DZ plus polarization (DZP) basis sets, and were carried out at the SCF (RHF), MCSCF, single-reference CI, and multireference CI levels. The geometries of the two structures were optimized at the MCSCF level, and the resulting bond lengths are greater by $0.03 - 0.09 {\AA}$ than those optimized by Whiteside $et al.^{1}$ at the SCF (UHF) level. The relative energies of the two structures are very sensitive to the basis set used and, to a lesser degree, to the type of wave function. The $D_{2}$ basis strongly favors the linear structure, but the energies of the two structures are comparable when the DZP basis is used.
URI: http://hdl.handle.net/1811/16875
Other Identifiers: 1984-WH-6
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