SCATTERING OF THE VIBRATIONAL FREQUENCIES OF C-13(X)C-12(60-X). - A RAMAN-SPECTROSCOPY AND QUANTUM-CHEMICAL STUDY

被引:8
作者
NEGRI, F
ORLANDI, G
ZERBETTO, F
RUANI, G
ZAKHIDOV, A
TALIANI, C
KINUCHI, K
ACHIBA, Y
机构
[1] CNR,INST SPETTROSCOPIA MOLEC,I-40100 BOLOGNA,ITALY
[2] TOKYO METROPOLITAN UNIV,DEPT CHEM,HACHIOJI,TOKYO 19203,JAPAN
[3] UZBECK ACAD SCI,DEPT THERMOPHYS,TASHKENT 700135,UZBEKISTAN
关键词
D O I
10.1016/0009-2614(93)87072-B
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Through a joint experimental and theoretical study we assess the effect of random C-13 substitution in the vibrational spectra of (C60-xCx)C-12-C-13 First, Raman data are gathered for a 25% C-13-substituted sample. Then, we randomly generate an ensemble of isotopomers of (C60-xCx)-C-12-C-13, with x= 18, 36. For all these isotopomers we calculate the vibrational frequencies and normal modes and project them onto the space of the normal modes of (C60)-C-12 to yield mode scrambling matrices. The accumulation of the resulting mode scrambling matrices gives the frequency dispersion upon random isotopic substitution. Both experiment and theory find that the dispersion of the lower-frequency vibration is multimodal.
引用
收藏
页码:353 / 357
页数:5
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