| 光谱学与光谱分析 |
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| Theoretical Calculation of Vibrational Frequencies for Clusters of (1，2-μ2-L1)(1，2-μ2-L2)-Decacarbonyltriosmium [L1，L2=H，Cl，Br，I] |
| ZENG Rong-ying1，KUANG Dai-zhi1，YI Xiang-hui2，HOU Ruo-bing2 |
1. Department of Chemistry and Materials Science，Hengyang Normal University，Hengyang 421008，China
2. Department of Chemistry，Guangxi Normal University，Guilin 541004，China |
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Abstract Density functional theory(DFT) and ab initio method have been employed to optimize the molecular geometry of (1，2-μ2-H)(1，2-μ2-L)Os3(CO)10(L：Cl，Br，I)at B3LYP/CEP-4G, B3LYP/LanL2DZ, RHF/CEP-4G and RHF/LanL2DZ levels，respectively. By using ab initio method，the authors have optimized the molecular geometry of (1，2-μ2-L)2Os3(CO)10(L：H，Cl，Br，I). The calculations showed that the charge was translated from Os(CO)3 to Os(CO)4. Harmonic vibrational analysis was performed at the RHF/CEP-4G levels，and according to the frequencies and intensities of the equilibrium structure obtained by using ab initio method，the IR spectra of structure have been simulated. The calculated results were compared with each other and with available experimental data，and were discussed in detail.
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Received: 2004-03-16
Accepted: 2004-06-26
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Corresponding Authors:
ZENG Rong-ying
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| Cite this article: |
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ZENG Rong-ying,KUANG Dai-zhi,YI Xiang-hui, et al. Theoretical Calculation of Vibrational Frequencies for Clusters of (1，2-μ2-L1)(1，2-μ2-L2)-Decacarbonyltriosmium [L1，L2=H，Cl，Br，I] [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2005, 25(06): 906-911.
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https://www.gpxygpfx.com/EN/Y2005/V25/I06/906 |
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