物理化学学报 >> 1991, Vol. 7 >> Issue (02): 242-245.doi: 10.3866/PKU.WHXB19910224

研究简报 上一篇    下一篇

钻穿与屏蔽效应的从头计算研究

潘道皑; 廖孟生; 孙万昌; 高剑南; 石庆年   

  1. 上海华东师范大学化学系,200062
  • 收稿日期:1989-03-20 修回日期:1990-12-01 发布日期:1991-04-15
  • 通讯作者: 潘道皑

An Ab initio Study of Penetrating and Screening Effects

Pan Dao-Ai; Liao Meng-Sheng; Sun Wan-Chang; Gao Jian-Nan; Shi Qing-Nian   

  1. Chemistry Department, East China Normal University, Shanghai 200062
  • Received:1989-03-20 Revised:1990-12-01 Published:1991-04-15
  • Contact: Pan Dao-Ai

关键词: 钻穿效应, 屏蔽效应, 从头计算, 过渡元素, 稀土元素

Abstract: On basis of ab initio quantum chemical calculations formulas for calculating screening constants σ_(ji) and orbital radius parameters r_(p,i) (used for expressing the penetrating effect) have been established. The rules of penetrating and screening effects have been modified: (1) For 3d and 4d transition elements the (n-1)d orbitals penetrate more deeply than the ns, where n denotes the principal quantum number of the outermost shell; for RE atoms 4f penetrates more deeply than 6s. (2) The screening constants between electrons in the same sub-shell is rather large, 0.65-0.7. (3) The screening constants of the outermost shell electron to that of the next out are not negligible, 0.3-0.4. Some difficulties in the theory of the atomic structure principle may thus be overcome.

Key words: Penetrating effects, Screening effects, ab initio, Transition elements, Rare-earth elements