Vibrational frequencies in C36

被引：14
作者：
Jishi, RA
Dresselhaus, MS [1 ]
机构：
[1] MIT, Dept Phys, Cambridge, MA 02139 USA
[2] MIT, Dept Comp Sci & Elect Engn, Cambridge, MA 02139 USA
[3] Calif State Univ Los Angeles, Dept Phys & Astron, Los Angeles, CA 90032 USA
来源：
CHEMICAL PHYSICS LETTERS | 1999年 / 302卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(99)00178-5
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：
We present a first-principles calculation of the vibrational frequencies of isolated neutral as well as positively and negatively charged C-36 molecules. We compare our results with experimental data on infrared absorption in solid C-36 and show that the overall agreement is very good. We also report the calculated values for the frequencies of the Raman-active modes; these could serve as a framework within which to interpret future experimental results. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：533 / 537
页数：5
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