DENSITY-FUNCTIONAL CALCULATION OF A CHARACTERISTIC ATOMIC RADIUS

被引：15

作者：

NATH, S ^{[1
]}

BHATTACHARYA, S ^{[1
]}

CHATTARAJ, PK ^{[1
]}

机构：

[1] INDIAN INST TECHNOL,DEPT CHEM,KHARAGPUR 721302,W BENGAL,INDIA

来源：

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 331卷 / 03期

关键词：

D O I：

10.1016/0166-1280(94)03881-K

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：

A quadratic Euler-Lagrange equation has been solved self-consistently for defining two types of radii for atoms which match closely with experimental covalent radii. The calculated radii values are either better than or comparable to any hitherto known calculated radii values. Excellent correlations have been observed between these radii values and other physical properties like softness, ionisation potential, electronegativity etc. in the vertical groups of the periodic table and the trends are found to match with that predicted by experimental covalent radii.

引用

页码：267 / 279

页数：13

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