dc.creator Wang, Z. Z. en_US dc.creator Diffenderfer, R. N. en_US dc.creator Shavitt, Isaiah en_US dc.date.accessioned 2006-06-15T17:48:47Z dc.date.available 2006-06-15T17:48:47Z dc.date.issued 1984 en_US dc.identifier 1984-WH-6 en_US dc.identifier.uri http://hdl.handle.net/1811/16875 dc.description $^{1}$ R.A. Whiteside, R. Krishnan, D.J. Defrees, J.A. Pople, and P.v.R. Schleyer, Chem. Phys. Letters 78, 538 (1981). $^{\ast}$ Supported in part by the U.S. National Science Foundation under Grant CHE-8219408 and in part by Jilin University, Changchun, China. en_US dc.description Author Institution: Institute of Theoretical Chemistry, Jilin University; Department of Chemistry, Ohio State University en_US dc.description.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. en_US dc.format.extent 600622 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THE ELECTRONIC STRUCTURE OF $C_{4}{^{\ast}}$ en_US dc.type article en_US
﻿

### Files in this item

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.