| 碱金属叠氮化物电子结构和稳定性的DV-Xα计算研究 |
| A DV-Xα STUDY ON THE ELECTRONIC STRUCTURE AND STABILITY OF ALKALI METAL AZIDES |
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| 摘要: 首次对系列碱金属(Li、Na、K、Rb和Cs)叠氮化物在基态和激发态下的电子结构进行了基函数电荷自洽的DV-Xα计算.根据热解机理、考察前沿轨道的能级和组成以及电子在前沿轨道之间的跃迁,阐明了碱金属叠氮化物的感度很小的实验事实. |
| 关键词: 碱金属叠氮化物 稳定性 电子结构 DV-Xα方法 基态 激发态 |
| 基金项目: |
| Abstract: The electronic structures of a scries of alkali metal (Li,Na,K,Rb and Cs) azides in the ground and excited states have been firstly calculated by using the SCBC DV-Xα method.According to the mechanism of thermodeconlposition and the energy level and compositions of the frontier molecular orbitals as well as the tendency to electron transition between these orbitals.It is elucidated that alkali metal azides arc not sensitive. |
| Keywords: alkali metal azide stability electronic structure DV-Xα method ground state excited state |
| 投稿时间：1992-06-27 |
| 摘要点击次数: 1560 |
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| 李永富,肖鹤呜.碱金属叠氮化物电子结构和稳定性的DV-Xα计算研究[J].无机化学学报,1993,9(4):342-346. |
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