| A further study on closo boron hydrides B_(16)H_(16)~(2-)(D_2) and B_(16)H_(16)(Td) using ab initio molecular orbital theory |
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| 引用本文： | JIANG,Xin-Tian HU,Xu-Guang CAT,Yu-Min LI,Qian-ShuDepartment of Chemistry,Shanxi Normal University,Xi''''an,Shanxi 710061,China Institute of Theoretical Chemistry,National Key Laboratory of Theoretical and Computational Chemistry,Jilin University,Changchun,Jilin 1300S3,ChinaDepartment of Chemical Engineering,Xi''''an Petroleum Institute,Xi''''an,Shanxi 710061,China School of Chemical Engineering and Materials Science,Beijing Institute of Technology,Beijing 100081,China. A further study on closo boron hydrides B_(16)H_(16)~(2-)(D_2) and B_(16)H_(16)(Td) using ab initio molecular orbital theory[J]. 中国化学, 1997, 0(2) |
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| 作者姓名： | JIANG Xin-Tian HU Xu-Guang CAT Yu-Min LI Qian-ShuDepartment of Chemistry Shanxi Normal University Xi''''an Shanxi 710061 China Institute of Theoretical Chemistry National Key Laboratory of Theoretical and Computational Chemistry Jilin University Changchun Jilin 1300S3 ChinaDepartment of Chemical Engineering Xi''''an Petroleum Institute Xi''''an Shanxi 710061 China School of Chemical Engineering and Materials Science Beijing Institute of Technology Beijing 100081 China |
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| 作者单位： | JIANG，Xin-Tian HU，Xu-Guang CAT，Yu-Min LI，Qian-ShuDepartment of Chemistry，Shanxi Normal University，Xi'an，Shanxi 710061，China Institute of Theoretical Chemistry，National Key Laboratory of Theoretical and Computational Chemistry，Jilin University，Changchun，Jilin 1300S3，ChinaDepartment of Chemical Engineering，Xi'an Petroleum Institute，Xi'an，Shanxi 710061，China School of Chemical Engineering and Materials Science，Beijing Institute of Technology，Beijing 100081，China |
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| 摘 要： | Ab initio molecular orbital calculations of doubly negative charged B16H162-(D2) and neutral B16H16(Td) have been done at the HF/6-31G level.They are predicted to be chemically and kinetically stable by vibrational analyses on their respective energy hypersurface of the HF/6-31G level.The geometrical structure of the species B16H1622-(D2) was discussed.
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A further study on closo boron hydrides B_(16)H_(16)~(2-)(D_2) and B_(16)H_(16)(Td) using ab initio molecular orbital theory |
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| JIANG,Xin-Tian HU,Xu-Guang CAT,Yu-Min LI,Qian-Shu. A further study on closo boron hydrides B_(16)H_(16)~(2-)(D_2) and B_(16)H_(16)(Td) using ab initio molecular orbital theory[J]. Chinese Journal of Chemistry, 1997, 0(2) |
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| Authors: | JIANG Xin-Tian HU Xu-Guang CAT Yu-Min LI Qian-Shu |
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| Affiliation: | JIANG,Xin-Tian HU,Xu-Guang CAT,Yu-Min LI,Qian-ShuDepartment of Chemistry,Shanxi Normal University,Xi'an,Shanxi 710061,China Institute of Theoretical Chemistry,National Key Laboratory of Theoretical and Computational Chemistry,Jilin University,Changchun,Jilin 1300S3,ChinaDepartment of Chemical Engineering,Xi'an Petroleum Institute,Xi'an,Shanxi 710061,China School of Chemical Engineering and Materials Science,Beijing Institute of Technology,Beijing 100081,China |
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| Abstract: | Ab initio molecular orbital calculations of doubly negative charged B16H162-(D2) and neutral B16H16(Td) have been done at the HF/6-31G level.They are predicted to be chemically and kinetically stable by vibrational analyses on their respective energy hypersurface of the HF/6-31G level.The geometrical structure of the species B16H1622-(D2) was discussed. |
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| Keywords: | Closo boron hydrides ab initio molecular orbital theory |
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