AN AB INITIO STUDY OF PENETRATING AND SCREENING EFFECTS

被引：0

作者：

Pan Daokai ^{[1
]}

Liao Mengsheng ^{[1
]}

Sun Wanchang ^{[1
]}

Gao Jiannan ^{[1
]}

Shi Qingnian ^{[1
]}

机构：

[1] E China Normal Univ, Dept Chem, Shanghai 200062, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 1991年 / 7卷 / 02期

关键词：

Penetrating effects; Screening effects; Ab initio; Transition elements; Rare-earth elements;

D O I：

10.3866/PKU.WHXB19910224

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

On basis of ab initio quantum chemical calculations formulas for calculating screening constants sigma(j.i) and orbital radius parameters r(pi) (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 atome 4f penetrates more deeply than 6s (2) the screening constants between electrons in the same sub-shell is rather large 0.65-.07 (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 thys be over come.

引用

页码：242 / 245

页数：4