On the geometrical structure and UV spectrum of the truncated icosahedral C60, molecule
作者： I. László , L. Udvardi
DOI: 10.1016/0009-2614(87)80278-6
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摘要: Abstract The PPP CI molecular-orbital theory for three-dimensional systems has been applied to study the UV spectrum of truncated icosahedral C 60 molecule. We have found that only one-electron transitions T 1u symmetry (4.2270,4.7498 and 6.5182 eV) oscillator strengths different from zero. Using a bond-order-bond-length relation in SCF iteration connected method, we obtained two kinds bond lengths r 1 = 1.439 A 2 1.398 A, which correspond edges regular pentagon edge hexagon not lying on pentagon.
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H. W. Kroto, J. R. Heath, S. C. O’Brien, R. F. Curl, R. E. Smalley, C 60 : Buckminsterfullerene Nature. ,vol. 318, pp. 162- 163 ,(1985) , 10.1038/318162A0
I. László, A. Julg, Geometrical structures of triatomic and tetratomic clusters of Li, Na, K, Cu and Ag atoms Acta Physica Hungarica. ,vol. 58, pp. 199- 218 ,(1985) , 10.1007/BF03155715
Andre Julg, Istvan Laszlo, Alain Pellegatti, An iterative semi-empirical method for the study of large-size metal aggregates: Part I. Li, Na, K, Cu and Ag clusters Journal of Molecular Structure-theochem. ,vol. 105, pp. 393- 405 ,(1983) , 10.1016/0166-1280(83)80217-6
P.W. Fowler, J. Woolrich, π-Systems in three dimensions Chemical Physics Letters. ,vol. 127, pp. 78- 83 ,(1986) , 10.1016/S0009-2614(86)80212-3
R.C. Haddon, GVB and POAV analysis of rehybridization and π-orbital misalignment in non-planar conjugated systems Chemical Physics Letters. ,vol. 125, pp. 231- 234 ,(1986) , 10.1016/0009-2614(86)87055-5
J. A. Pople, Electron interaction in unsaturated hydrocarbons Transactions of the Faraday Society. ,vol. 49, pp. 1375- 1385 ,(1953) , 10.1039/TF9534901375
R.D. Knight, R.A. Walch, Stephen C. Foster, Terry A. Miller, Steven L. Mullen, Alan G. Marshall, Fourier transform ion cyclotron resonance mass spectrometry of trapped carbon cluster ions Chemical Physics Letters. ,vol. 129, pp. 331- 335 ,(1986) , 10.1016/0009-2614(86)80353-0
Rudolph Pariser, Robert G. Parr, A Semi‐Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II The Journal of Chemical Physics. ,vol. 21, pp. 767- 776 ,(1953) , 10.1063/1.1699030
A. D. J. Haymet, Footballene: a theoretical prediction for the stable, truncated icosahedral molecule C60 ChemInform. ,vol. 17, pp. 319- 321 ,(1986) , 10.1021/JA00262A035
A.J. Stone, D.J. Wales, Theoretical studies of icosahedral C60 and some related species Chemical Physics Letters. ,vol. 128, pp. 501- 503 ,(1986) , 10.1016/0009-2614(86)80661-3