| 质子化硼烷正离子体系电子结构的理论研究 |
| |
| 引用本文： | 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. |
| |
| 作者姓名： | 戴树珊 方曙 |
| |
| 作者单位： | 云南大学化学系，云南大学化学系 昆明 650091，昆明 650091 85级硕士研究生 |
| |
| 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： | 质子化硼烷 硼烷 电子结构 正离子 |
| 收稿时间： | 1988/3/30 0:00:00 |
THEORETICAL STUDY ON THE ELECTRONIC STRUCTURES OF PROTONATED BORANES |
| |
| Dai Shushan and Fang Shu.THEORETICAL STUDY ON THE ELECTRONIC STRUCTURES OF PROTONATED BORANES[J].Chinese Journal of Inorganic Chemistry,1990,6(4):373-376. |
| |
| Authors: | Dai Shushan and Fang Shu |
| |
| 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 bondab initio calculation |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《无机化学学报》浏览原始摘要信息 |
| 点击此处可从《无机化学学报》下载免费的PDF全文 |
