物理化学学报 >> 2009, Vol. 25 >> Issue (10): 2137-2142.doi: 10.3866/PKU.WHXB20091042

研究论文 上一篇    下一篇

不同基质中s1p1组态的能级

孙强, 师进生   

  1. 青岛农业大学化学与药学院, 山东 青岛 266109
  • 收稿日期:2009-05-13 修回日期:2009-06-15 发布日期:2009-09-29
  • 通讯作者: 师进生 E-mail:jsshiqn@yahoo.cn

s1p1 Configurational Energy Levels in Different Hosts

SUN Qiang, SHI Jin-Sheng   

  1. Institute of Chemistry and Pharmacy, Qingdao Agricultural University, Qingdao 266109, Shandong Province, P. R. China
  • Received:2009-05-13 Revised:2009-06-15 Published:2009-09-29
  • Contact: SHI Jin-Sheng E-mail:jsshiqn@yahoo.cn

摘要:

研究了s1p1组态能级位置及能级劈裂同基质的关系. 结果表明, Sn2+的A、B、C带能级和In+、Tl+的A、B带能级位置同基质的环境因子he呈线性关系, 能级能量随he的增大而减小, 给出了相应的经验公式, 并计算了In+和Tl+自由离子的A、B带能级能量. 计算结果同实验数据十分吻合, 最大的偏差来自Tl+的B带, 偏差率仅为-7.34%. 随基质he的增大, 高能级能量比低能级下降得更快, A、B和C带间的能级间距相应变小. 通过对比发现: Sn2+、In+、Tl+的A、B带能级对基质的敏感性存在较大差异, Sn2+能级能量受基质变化影响最大, In+的能级能量随基质变化最小. 更为重要的是, 发现随着he的增大, Sn2+、In+和Tl+的A、B和C带能级劈裂相应变小, 甚至不再劈裂, 很好地解释了光谱现象.

关键词: 化学键介电理论, 碱卤晶体, 环境因子, 能级, 基质

Abstract:

The relationship between the energy level position, energy splitting of the s1p1 configuration of selected cations and a host was studied. Results indicated that the position of the A, B, and C bands of Sn2+ and the A and B bands of In+ and Tl+ decreased linearly with an increase in the environment factor (he) of the host. A corresponding empirical formula was determined. Calculated values for the A and B bands of the free-ions In+ and Tl+ were in good agreement with experimental results. The largest error was from the B band of Tl+ and the deviation ratio was only -7.34%. Spacings for the energy levels A, B, and C become smaller because high energy level energies drop faster as he increases. By comparison, we found that the sensitivities of the A and B band energies of Sn2+, In+, and Tl+ to the host were different. The greatest change was observed for the Sn2+ ion and the In+ ion energy change was the smallest. More importantly, we found that the A, B, and C band energies splitting tendency for Sn2+, In+, and Tl+ also decreased as he increased even without splitting.

Key words: Dielectric theory of chemical bond, Alkali halide crystal, Environment factor, Energy level, Host

MSC2000: 

  • O641