大学化学 >> 2016, Vol. 31 >> Issue (9): 87-90.doi: 10.3866/PKU.DXHX201601011

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相对论效应对AH2化合物(A=Be, Mg, Ca, Sr, Ba)构型的影响规律探讨

李婷婷,许兵,俞文杰,王雪峰*()   

  • 发布日期:2016-09-30
  • 通讯作者: 王雪峰 E-mail:xfwang@tongji.edu.cn
  • 基金资助:
    国家自然科学基金项目(21371136)

Discussion on the Relativistic Effects on Structures of AH2 (A=Be, Mg, Ca, Sr, Ba) Compounds

Ting-Ting LI,Bing XU,Wen-Jie YU,Xue-Feng WANG*()   

  • Published:2016-09-30
  • Contact: Xue-Feng WANG E-mail:xfwang@tongji.edu.cn
  • Supported by:
    国家自然科学基金项目(21371136)

摘要:

讨论了相对论效应对分子构型的影响。选取第IIA族金属氢化物为介绍对象,探讨了该族金属氢化物结构变化趋势以及稳定结构中A―H键的自然键轨道(NBO)数据变化趋势,分析总结了相对论效应在轨道杂化理论中的应用并提出教学建议。

关键词: 大学化学, 相对论效应, 杂化轨道, 第IIA族氢化物

Abstract:

We report here the relativistic effects on molecular configuration. The most stable states of group IIAmetal hydride were calculated by density functional calculation and we discussed the relationship between the AH2 molecule structure and the NBO data of A―H bond. The application of the relativistic effects in hybrid orbital was concluded and some advice was given about chemical education in college.

Key words: University chemistry, Relativistic effects, Hybrid orbital, Group IIA metal hydride

MSC2000: 

  • O611.2