The Raman activity of and : a computational semiempirical study
The Raman activity of and : a computational semiempirical study
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DOI：
10.1088/0953-4075/29/21/020
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发表时间：
1996-11
期刊：
影响因子：
--
通讯作者：
M. Fanti;G. Orlandi;F. Zerbetto
中科院分区：
文献类型：
--
作者：
M. Fanti;G. Orlandi;F. Zerbetto
半经验量子化学模型被扩展到计算非共振拉曼响应。模拟的拉曼光谱的两个原型富勒烯，和，给出了令人满意的结果与三种不同的程序。结果被用来提出一个基于强度的分配的拉曼光谱的频带数。
Semiempirical quantum chemical models are extended to calculate the off-resonance Raman response. Simulation of the Raman spectra of the two prototypical fullerenes, and , gives satisfactory results with three different procedures. The results are used to propose an intensity-based assignment of a number of bands of the Raman spectrum of .