The infrared and Raman spectra of fullerene C70.: DFT calculations and correlation with C60

被引：92

作者：

Schettino, V

Pagliai, M

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 | 2002年 / 106卷 / 09期

关键词：

D O I：

10.1021/jp012680d

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：

A DFT calculation of the vibrational frequencies of the infrared and Raman intensities of C-70 is reported using the B3-LYP exchange and correlation functional and the 6-31G* basis set. It's shown that a very good fit to the known infrared and Raman active modes is obtained. Using the calculated frequencies as a base guide, a full assignment of the C-70 vibrational frequencies is proposed. A correlation between the C70 and the C-60 normal modes of vibrations is discussed.

引用

页码：1815 / 1823

页数：9

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