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F. W. Kutzler C. T. White J. W. Mintmire 《International journal of quantum chemistry》1986,29(4):793-797
We report local-density functional results for the electronic structure of neutral soliton defects in polyacetylene. The results were obtained using a modified version of the discrete variational method Xα molecular cluster model. For defect-free chains the calculated X-ray and ultraviolet photoelectron spectra are in good agreement with experiment. For chains with low concentrations of solitons, we find the forbidden gap broadens slightly, and two nearly dispersionless bands, split by several tenths of eV, are introduced into the gap. The predicted splitting is in accord with recent experimental results for this defect. 相似文献
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F.W. Kutzler D.E. Ellis T.I. Morrison G.K. Shenoy P.J. Viccaro P.A. Montano E.H. Appelman L. Stein M.J. Pellin D.M. Gruen 《Solid State Communications》1983,46(11):803-806
X-ray absorption near edge structure (XANES) spectra of gaseous Kr, solid Kr and solid KrF2 have been obtained and compared to differentiate between continuum resonances near the edge and bound state transitions. By comparing experimental and ab initio (MSW-Xα) calculated spectra the influence of environment as well as molecular bonding on XANES is demonstrated. 相似文献
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Archiv der Mathematik - 相似文献
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Ohne Zusammenfassung 相似文献
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