Chemical potential and hardness for open shell radicals: Model for the corresponding anions

被引：14
|
作者：
Roy, RK [1 ]
Pal, S [1 ]
机构：
[1] NATL CHEM LAB,DIV PHYS CHEM,POONA 411008,MAHARASHTRA,INDIA
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 51期
关键词：
D O I：
10.1021/j100051a004
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：
In this article, we have obtained theoretical values of chemical potential and hardness for open shell free radicals using a wave function approach. The calculated values of the hardness are useful particularly for rank ordering of the corresponding anions. A Delta SCF procedure is used to obtain these values, and the results are compared with corresponding experimental values. The procedure also leads us to the reliability of the Delta SCF procedure for these quantities.
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页码：17822 / 17824
页数：3
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