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.
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.
作者
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
