| 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 |
| |
| 作者姓名： | JIANG Xin-Tian HU Xu-Guang CAT Yu-Min LI Qian-Shu |
| |
| 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 |
| |
| 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.
|
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 |
| |
| 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(2). |
| |
| Authors: | JIANG Xin-Tian HU Xu-Guang CAT Yu-Min LI Qian-Shu |
| |
| Institution: | 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 |
| |
| 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. |
| |
| Keywords: | Closo boron hydrides ab initio molecular orbital theory |
| 本文献已被 CNKI 等数据库收录！ |
