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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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