化学学报 ›› 2003, Vol. 61 ›› Issue (9): 1375-1381. 上一篇    下一篇

研究论文

Be和B的几个小分子及其离子的电子结构

彭谦;翟高红;王育彬;文振翼   

  1. 西北大学化学系;西北大学现代物理研究所
  • 发布日期:2003-09-15

Electronic Structures of Several Small Molecules and Ions of Be and B

Peng Qian;Zhai Gaohong;Wang Yubin;Wen Zhenyi   

  1. Department of Chemistry, Northwest University;Institute of Modern Physics, Northwest University
  • Published:2003-09-15

B和Be化合物的电子结构研究可以为~(10)Be质谱检测中~(10)B干扰的消除提供 理论依据。用B3LYP/6-311 + + G(3df, 3pd)方法和G3方法计算了BF(~1∑~+), BeF~(~2∑~+),HBO(~1A'),HBeO(~2∑~+),HBeF(~1∑~+),BBeB(~1A_1),H_2BO (~2B_2)和H_3BO(~1A')等分子及其负离子BF~- (~2∏),BeF~- (~1∑~+),HBO~- (~2A'),HBeO~- (~1∑~+),HBeF~- (~2A'),BBeB~- (~2A_1),H_2BO~- (~1A_1) ,H_3BO~-(~2A')的电子结构,并利用CASSCF-MRCISD方法计算了BeF(2~∑~+) /BeF~-(~1∑~+),BF(~1∑~+)/BF~-(~2∏)和BF(~3∏)/BF~-(~4∑~-)的热能曲线。 探讨了这些体系的稳定性。解释了~(10)Be质变测量方法中的有关结果。

关键词: 铍, 硼, 电子结构, 势能, 稳定性

Electronic structure study of molecules containing B and Be is a useful tool to understand avoiding B interference in measuring ~(10)Be with a small accelerator mass spectrametry (AMS) system. In this paper, the electronic structures of BF(~1∑~+),BeF~(~2∑~+), HBO(~1A'), HBeO (~2∑~+),HBeF(~1∑~+),BBeB(~1A_1),H_2BO(~2B_2)和H_3BO(~1A'),BF~- (~2 ∏),BeF~- (~1∑~+),HBO~- (~2A'),HBeO~- (~1∑~+),HBeF~- (~2A'), BBeB~- (~2A_1),H_2BO~-(~1A_1) and H_3BO~-(~2A') are calculated at the B3LYP/6-311 + + G(3df, 3pd) and G3 level. Besides, the potential energy curves of BeF(2~∑~+)/BeF~-(~1∑~+),BF(~1∑~+)/BF~-(~2∏), BF (~3∏)/BF~-(~4∑~-) are constructed by CASSCF-MRCISD calculations. Stability of these molecules is discussed. The related results observed in measuring Be are well explained.

Key words: BERYLLIUM, BORON, ELECTRONIC STRUCTURE, POTENTIAL ENERGY, STABILITY

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