STABILIZED KOOPMANS THEOREM CALCULATIONS ON THE PI-ASTERISK TEMPORARY ANION STATES OF BENZENE AND SUBSTITUTED BENZENES

被引：22

作者：

CHEN, CS ^{[1
]}

FENG, TH ^{[1
]}

CHAO, JSY ^{[1
]}

机构：

[1] TUNGHAI UNIV,DEPT CHEM,TAICHUNG 407,TAIWAN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 21期

关键词：

D O I：

10.1021/j100021a029

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：

The exponent-stabilized Koopmans' theorem (ESKT) is used to calculate the energies of pi* temporary anion states of a series of substituted benzenes. The calculations yield fairly accurate predictions of the relative energies of pi* states when using flexible sizes of basis sets.

引用

页码：8629 / 8632

页数：4

共 34 条

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