The magnetic circular dichroism spectrum of the C60 fullerene

被引：18
|
作者：
Fahleson, Tobias [1 ]
Kauczor, Joanna [1 ]
Norman, Patrick [1 ]
Coriani, Sonia [2 ]
机构：
[1] Linkoping Univ, Dept Phys Chem & Biol, Linkoping, Sweden
[2] Univ Trieste, Dipartimento Sci Chim & Farmaceut, Trieste, Italy
来源：
MOLECULAR PHYSICS | 2013年 / 111卷 / 9-11期
基金：
瑞典研究理事会;
关键词：
magnetic circular dichroism; MCD; C60; fullerene; density functional theory; DFT; response theory; BASIS-SETS; ABSORPTION; MCD;
D O I：
10.1080/00268976.2013.779394
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：
The magnetic circular dichroism spectrum of the C-60 fullerene has been determined with the use of Kohn-Sham density functional theory in conjunction with the CAM-B3LYP exchange-correlation functional. The experimental spectrum of Gasyna etal. [Chem. Phys. Lett. 183, 283 (1991)] covering the wavelength region above 200 nm is explained by the signal responses from the three lowest singlet states of T-1u symmetry.
引用
收藏
页码：1401 / 1404
页数：4
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