Magnetic circular dichroism (MCD) study of low-energy 1Ag→1T1u transitions in fullerene
作者： M. Pilch , M. Pawilikowski , O.Sonnich Mortensen
DOI: 10.1016/0301-0104(93)80122-P
关键词:
摘要: Abstract The SCFPPP-CI method has been applied to calculate A 1 / D 0 and B MCD characteristics for several g → T 1u transitions in the C 60 cage isomer. calculation performed full CI-1 scheme have indicated presence of large magnetic moments five low-energy states. sign magnitude ratio lowest energy transition was found be agreement with experiment. calculated most intense at variance published interpretation experimental data. We argue that this may due neglect a close-lying higher state moment analysis spectra.
harvard.edu
elsevier.com
sci-hub.se 参考文章(18)
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
A. J. McHugh, Martin Gouterman, Charles Weiss, Porphyrins XXIV. Energy, oscillator strength, and Zeeman splitting calculations (SCMO-CI) for phthalocyanine, porphyrins, and related ring systems Theoretical Chemistry Accounts. ,vol. 24, pp. 346- 370 ,(1972) , 10.1007/BF01007552
J. A. Pople, Electron interaction in unsaturated hydrocarbons Transactions of the Faraday Society. ,vol. 49, pp. 1375- 1385 ,(1953) , 10.1039/TF9534901375
M. Pawlikowski, M. Pilch, O. Sonnich Mortensen, Vibronic theory of magnetic vibrational circular dichroism in systems with fourfold symmetry: Theoretical analysis for copper tetraphenylporphyrin Journal of Chemical Physics. ,vol. 96, pp. 4982- 4990 ,(1992) , 10.1063/1.462741
J.P. Hare, H.W. Kroto, R. Taylor, Preparation and UV / visible spectra of fullerenes C60 and C70 Chemical Physics Letters. ,vol. 177, pp. 394- 398 ,(1991) , 10.1016/0009-2614(91)85072-5
Fabrizia Negri, Giorgio Orlandi, Francesco Zerbetto, Quantum-chemical investigation of Franck-Condon and Jahn-Teller activity in the electronic spectra of Buckminsterfullerene Chemical Physics Letters. ,vol. 144, pp. 31- 37 ,(1988) , 10.1016/0009-2614(88)87084-2
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
Z. Gasyna, P.N. Schatz, J.P. Hare, T.J. Dennis, H.W. Kroto, R. Taylor, D.R.M. Walton, The magnetic circular dichroism and absorption spectra of C60 isolated in Ar matrices Chemical Physics Letters. ,vol. 183, pp. 283- 291 ,(1991) , 10.1016/0009-2614(91)80064-5
I. László, L. Udvardi, On the geometrical structure and UV spectrum of the truncated icosahedral C60, molecule Chemical Physics Letters. ,vol. 136, pp. 418- 422 ,(1987) , 10.1016/0009-2614(87)80278-6
J. E. Bloor, B. R. Gilson, N. Brearley, A comparative study of SCFMO calculations on alternant and nonalternant hydrocarbons Theoretical Chemistry Accounts. ,vol. 8, pp. 35- 53 ,(1967) , 10.1007/BF00533623