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

页码：1401 / 1404

页数：4

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