Vibrational Frequencies of Fullerenes C60 and C70 under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects
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- 作者：Marco Pagliai ; Gianni Cardini ; Roberto Cammi
- 刊名：Journal of Physical Chemistry A
- 出版年：2014
- 出版时间：July 10, 2014
- 年：2014
- 卷：118
- 期：27
- 页码：5098-5111
- 全文大小：575K
- ISSN：1520-5215
文摘
The equilibrium geometry structural and vibrational spectroscopic properties of fullerenes C60 and C70 under high pressure have been studied with a quantum-chemical computational approach in which ab initio calculations on a single fullerene molecule have been carried out within the polarizable continuum model framework to mimic pressure effects. The adopted approach has been revealed effective to explain the geometry variations and the frequency shifts observed experimentally.