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Digitale Medien

Vibrational spectra of icosahedral (Ih and I) fullerenes (1998)

Tang, Au Chin ; Li, Qian Shu ; Cheng, Wei

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 66 (1998), S. 113-117

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ISSN: 0020-7608

Schlagwort(e): infrared spectra ; Raman spectra ; icosahedral fullerenes ; icosahedral group ; group character ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: On the bases of the topological structures of the three big classes of icosahedral fullerenes: (1) Cn(Ih, n=60h2; h=1, 2,…), (2) Cn(Ih, n=20h2; h=1, 2,…), and (3) Cn(I, n=20(h2+hk+k2), h〉k; h, k=1, 2,…), we derived formulas for the decomposition of their nuclear motions into irreducible representations. Hence, we obtained the infrared and Raman active modes for all of the icosahedral (Ih and I) fullerenes theoretically. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 113-117, 1998

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

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Digitale Medien

Dihedral fullerenes: Open, closed, and pseudoclosed shell (1997)

Huang, Fu Qiang ; Tang, Au Chin

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 62 (1997), S. 437-446

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ISSN: 0020-7608

Schlagwort(e): dihedral fullerenes ; magic-numbers rules ; Hückel approximation ; electronic configuration ; Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Simple Hückel arguments find an open electronic shell for each Ds cylindrical fullerene Cn(h, k; i, j) with h ≠ k + 3m, a closed shell for one with h = k + 3m and j = i + 3q, and a pseudoclosed shell for one with h = k + 3m and j ≠ i + 3q, where n = 10[h2 + hk + k2 + ih + j(h + k)] for a cylindrical fullerene with D5 symmetry, where h, k, i, and j are integers satisfying certain restrictive conditions and m and q are non-negative integers. Further studies show that the other Dp(p 〉 5) fullerenes have the similar closed-shell rules. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 437-446, 1997

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

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