Chemical reactivity and excited-state density functional theory

被引：75

作者：

Chattaraj, PK ^{[1
]}

Poddar, A ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 09期

关键词：

D O I：

10.1021/jp983821n

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：

Softness and polarizability are calculated for different complexions of two-state ensembles of various helium isoelectronic systems (He, Li+, Be2+, B3+, C4+). It is shown for the first time for the systems studied that an increase in the excited-state contribution in a two-state ensemble makes the system softer and more polarizable, as expected from the principles of maximum hardness and minimum polarizability.

引用

页码：1274 / 1275

页数：2

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