Vibrational frequencies in C36

被引：15

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

页码：533 / 537

页数：5

共 14 条

[1] CARBON CLUSTER ION DRIFT MOBILITIES - THE IMPORTANCE OF GEOMETRY AND VIBRATIONAL EFFECTS [J].