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| 论文编号: |
122214O120130085 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
删除，与20130289重复
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| 英文论文题目: |
Energies and Spin States of FeS0/, FeS20/,Fe2S20/,Fe3S40/, and Fe4S40/ Clusters
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| 论文题目英文: |
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| 作者: |
李艳妮
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| 论文出处: |
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| 刊物名称: |
ChemPhysChem
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| 年: |
2013
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| 卷: |
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| 期: |
14 |
| 页: |
1182-1189 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
3.349
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| 摘要: |
The structures and energies of the electronic ground states of
the FeS0/, FeS20/,Fe2S20/,Fe3S40/, and Fe4S40/ neutral and
anionic clusters have been computed systematically with nine
computational methods in combination with seven basis sets.
The computed adiabatic electronic affinities (AEA) have been
compared with available experimental data. Most reasonable
agreements between theory and experiment have been found
for both hybrid B3LYP and B3PW91 functionals in conjugation
with 6-311+G* and QZVP basis sets. Detailed comparisons be
tween the available experimental and computed AEA data at
the B3LYP/6-311+G* level identified the electronic ground
state of 5D for FeS, 4D for FeS, 5B2 for FeS2, 6A1 for FeS2, 1A1
for Fe2S2, 8A’ for Fe2S2, 5A’’ for Fe3S4, 6A’’ for Fe3S4, 1A1 for
Fe4S4, and 1A2 for Fe4S4. In addition, Fe2S2,Fe3S4,Fe3S4,Fe4S4,
and Fe4S4 are antiferromagnetic at the B3LYP/6-311+G* level.
The magnetic properties are discussed on the basis of natural
bond orbital analysis. |
| 英文摘要: |
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| 外单位作者单位: |
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| 备注: |
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关闭窗口 |
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