O614.331
国家自然科学基金 , 四川省教育厅资助项目 , 四川省教育厅资助项目
在La原子的相对论有效原子实势下,用密度泛函B3LYP方法对La3分子和La4分子的各种可能的结构进行优化计算.结果表明,La3分子有3种稳定结构,其中D3h结构最稳定,为基态.La4分子存在10种稳定结构,其中平面C2V结构最稳定.详细讨论了Td构型和D4h构型的Jahn-Teller效应,结果表明,它们的各种畸变方式都符合群的分解原理.
3 stable and 6 stable structure of electronic states for La_(3) and La_(4) are found using the density functional method B3LYP with relativistic effective core potentials, respectively. The most stable electronic state is of D_(3h )structure for La_(3) and the planar C_(2v )structure for La_(4).The analysis of the relationships among these various geometrical configurations, based on the Jahn-Teller effect, vibronic interaction and the resolution of group representations, is in agreement with the calculated results.
李道华,李权,忻新泉. La3和La4分子的结构与性质分析[J].重庆大学学报,2004,27(10):56-59.
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