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Citation: Pan Dao-Ai, Liao Meng-Sheng, Sun Wan-Chang, Gao Jian-Nan, Shi Qing-Nian. An Ab initio Study of Penetrating and Screening Effects[J]. Acta Physico-Chimica Sinica, ;1991, 7(02): 242-245. doi: 10.3866/PKU.WHXB19910224 shu

An Ab initio Study of Penetrating and Screening Effects

1.
Chemistry Department, East China Normal University, Shanghai 200062

Received Date: 20 March 1989
Available Online: 15 April 1991

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.
- Penetrating effects; Screening effects; ab initio; Transition elements; Rare-earth elements
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