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
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.
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页码:8629 / 8632
页数:4
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