On the structure of the FeF3 molecule -: art. no. 196101

被引:2
|
作者
Hargittai, M [1 ]
机构
[1] Eotvos Lorand Univ, Hungarian Acad Sci, Struct Chem Res Grp, H-1518 Budapest, Hungary
来源
JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 19期
基金
匈牙利科学研究基金会;
关键词
D O I
10.1063/1.2121528
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
A computational study was performed to investigate the structural framework of the FeF 3 molecule. The researchers allowed for the presence of some FeF 2 for which the vibrational amplitudes and the shrinkage for experimental temperature was calculated. The molecular geometry raises the possibility of reduction of FeF 3 upon heating. The results show that the vapors did not contain any appreciable amount of iron difluoride and reexamined thermal-average bond length of FeF 3 remains the same.
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页数:2
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