摘要
本文用a b initio计算法和近似a b initio计算法(PRDDO)研究了质子化硼烷正离子体系的电子结构,给出了一些正离子体系的优化几何构型并讨论了它们的成键情况。计算的硼烷分子质子亲和势与实验值相当吻合。
In this paper, a b initio and / or approximate a b initio calculation M.O. method are used to study the electronic structure of B2H5+, B2H7+, B3H8+, B3H10+ and B4H11+. We have discussed the bonded states of protonated boranes and given some of their optimized geometries. The calculated proton affinities for B2H6 and B4H10 are in good agreement with experimental values.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
1990年第4期373-376,共4页
Chinese Journal of Inorganic Chemistry
基金
国家自然科学基金
关键词
质子化硼烷
硼烷
电子结构
正离子
proton affinity electronic structure three-center bondab initio calculation
