Zero-field-splitting in the lowest triplet state of C-60

被引：35

作者：

Surjan, PR

Nemeth, K

Bennati, M

Grupp, A

Mehring, M

机构：

[1] TECH UNIV BUDAPEST, QUANTUM THEORY GRP, H-1521 BUDAPEST, HUNGARY

[2] UNIV STUTTGART, INST PHYS 2, D-70550 STUTTGART, GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 251卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)00101-7

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：

Zero-held-splitting parameters D and E for the fullerene C-60 in its Jahn-Teller distorted triplet state were calculated and compared to recent experimental results. The E value vanishes due to symmetry, while we obtained a non-zero D value of D = 0.009 cm(-1) in the D-5d distorted lowest tripler state. The absolute value of D is in good agreement with experimental data, which suggests that the sign of D is negative.

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页码：115 / 118

页数：4

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