| ab initio calculation study on vibrational spectra of C_2B_(10)H_(12),NB_(11)H_(12) and C_2B_(10)H_(11)Cl |
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| 作者姓名： | 于微舟 张明瑜 孙家钟 |
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| 作者单位： | Institute of Theoretical Chemistry，State Key Laboratory of Theoretical and Computational Chemistry，Jilin University，Changchun 130023，China，Institute of Theoretical Chemistry，State Key Laboratory of Theoretical and Computational Chemistry，Jilin University，Changchun 130023，China，Institute of Theoretical Chemistry，State Key Laboratory of Theoretical and Computational Chemistry，Jilin University，Changchun 130023，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China，Doctoral Foundation of the State Education Commision of China |
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| 摘 要： | Geometrical optimization and theoretical calculation of the vibrational frequencies have been performed for C2B10H12, NB11H12 and C2B10Cl by using Gaussian 92 program at 6-31G basis set. The results obtained in this work are in agreement with experimental ones. The optimized geometry and vibrational spectra show that the icosahedral configuration remains unchanged upon converting from B12H122- to the title compounds. The vibrational spectrum of C2B10H11Cl features the absence of C-Cl stretching vibration. But the (C2B10H11)-Cl vibration mode in the low frequency region is as the case for two-atom molecules if the group (C2B10H11) is considered as a pseudoatom
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ab initio calculation study on vibrational spectra of C_2B_(10)H_(12),NB_(11)H_(12) and C_2B_(10)H_(11)Cl |
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| YU Weizhou ZHANG Mingyu and SUN Jiazhong.ab initio calculation study on vibrational spectra of C_2B_(10)H_(12),NB_(11)H_(12) and C_2B_(10)H_(11)Cl[J].Science in China(Chemistry),1996(5). |
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| Authors: | YU Weizhou ZHANG Mingyu and SUN Jiazhong |
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| Abstract: | Geometrical optimization and theoretical calculation of the vibrational frequencies have been performed for C2B10H12, NB11H12 and C2B10Cl by using Gaussian 92 program at 6-31G basis set. The results obtained in this work are in agreement with experimental ones. The optimized geometry and vibrational spectra show that the icosahedral configuration remains unchanged upon converting from B12H122- to the title compounds. The vibrational spectrum of C2B10H11Cl features the absence of C-Cl stretching vibration. But the (C2B10H11)-Cl vibration mode in the low frequency region is as the case for two-atom molecules if the group (C2B10H11) is considered as a pseudoatom |
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| Keywords: | carborane vibrational spectrum Raman activity IR intensity |
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