相对论效应对AH_2化合物(A=Be,Mg,Ca,Sr,Ba)构型的影响规律探讨  

Discussion on the Relativistic Effects on Structures of AH_2(A=Be,Mg,Ca,Sr,Ba) Compounds

作　　者：李婷婷[1] 许兵[1] 俞文杰[1] 王雪峰[1] 

机构地区：[1]同济大学化学科学与工程学院,上海200092

出　　处：《大学化学》2016年第9期87-90,共4页University Chemistry

基　　金：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。We report here the relativistic effects on molecular configuration. The most stable states of group IIA metal hydride were calculated by density functional calculation and we discussed the relationship between the AH_2 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.

关 键 词：大学化学 相对论效应 杂化轨道 第IIA族氢化物 

分 类 号：O611.2[理学—无机化学] G64[理学—化学]