| 质子化硼烷正离子体系电子结构的理论研究 |
| THEORETICAL STUDY ON THE ELECTRONIC STRUCTURES OF PROTONATED BORANES |
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| 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。 |
| 关键词: 质子亲和势 电子结构 三中心键 从头计算法 |
| 基金项目: 国家自然科学基金 |
| Abstract: 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. |
| Keywords: proton affinity electronic structure three-center bond ab initio calculation |
| 投稿时间：1988-03-30 |
| 摘要点击次数: 1306 |
| 全文下载次数: 1748 |
| 戴树珊,方曙.质子化硼烷正离子体系电子结构的理论研究[J].无机化学学报,1990,6(4):373-376. |
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