The vibrational spectrum of fullerene C60

被引：129
作者：
Schettino, V
Pagliai, M
Ciabini, L
Cardini, G
机构：
[1] Univ Florence, Dipartimento Chim, Lab Spettroscopia Mol, I-50121 Florence, Italy
[2] European Lab Nonlinear Spect LENS, I-50125 Florence, Italy
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 50期
关键词：
D O I：
10.1021/jp012874t
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：
Using an improved DFT calculation of the vibrational frequencies based on the B3-LYP functional and the 6-31G* basis set, the infrared, Raman, neutron inelastic and luminescence spectra of C-60 are rediscussed, and a revised assignment of all the silent modes is obtained and compared with the most recent assignments.
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页码：11192 / 11196
页数：5
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