Quantum chemical study of the geometric and electronic structure of the FeC2 molecule

被引:40
作者
Arbuznikov, AV [1 ]
Hendrickx, M [1 ]
Vanquickenborne, LG [1 ]
机构
[1] Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium
关键词
D O I
10.1016/S0009-2614(99)00740-X
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 FeC2 molecule in its different geometric conformations and electronic states has been studied using the DPT (B3LYP) and CASSCF/CASPT2 methods. Both approaches predict the cyclic (C-2 upsilon) structure to be more stable than the linear (C-infinity upsilon) conformation. The ground state has been found to be a quintet, which can be formally regarded as an ionic Fe2+-C-2(2-) complex, with two 4s electrons of Fe transferred to the C-2 ligand and the remaining six valence electrons distributed among the split d orbitals. For the low-lying excited states of the C-2 upsilon conformation, there is a good semi-quantitative agreement between the B3LYP and the CASPT2 results. (C) 1999 Elsevier Science B.V. All rights reserved.
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页码:515 / 522
页数:8
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