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Vibration spectra and NMR spectra of octahedral ( O h and O ) fullerenes
Author(s) -
Li Qian Shu,
Tang Au Chin
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)72:3<199::aid-qua4>3.0.co;2-q
Subject(s) - octahedron , fullerene , raman spectroscopy , chemistry , spectral line , crystallography , nmr spectra database , infrared spectroscopy , carbon 13 nmr , infrared , computational chemistry , stereochemistry , physics , crystal structure , organic chemistry , quantum mechanics
Abstract On analyzing the topological structures of the three big types of octahedral fullerenes: (1) C n ( O h , n =24 h 2 ; h =1, 2,…); (2) C n ( O h , n =8 h 2 ; h =1, 2,…), and (3) C n ( O , n =8( h 2 + hk + k 2 ); h > k , h , k =1, 2,…), we have obtained theoretically the infrared and Raman active modes by means of the derived formulas for the decomposition of their nuclear motions into irreducible representations and the NMR spectra by using the distribution functions for all of the octahedral ( O h and O ) fullerenes, respectively. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 199–205, 1999