MULTIREFERENCE MOLLER-PLESSET PERTURBATION TREATMENT FOR VALENCE AND RYDBERG EXCITED-STATES OF BENZENE

被引：29
作者：
HIRAO, K
NAKANO, H
HASHIMOTO, T
机构：
[1] Department of Applied Chemistry, Faculty of Engineering, University of Tokyo, Tokyo
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 235卷 / 5-6期
关键词：
D O I：
10.1016/0009-2614(95)00160-6
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：
State-specific multireference Moller-Plesset perturbation theory has been applied to the study of valence and Rydberg excitation energies of benzene. The results compare well with experiment. The calculated valence pi - pi* excitation energies (experimental values in parentheses) are B-1(2u), 4.77 (4.90), B-1(1u), 6.28 (6.20), (1)E(1u), 6.98 (6.94) and (1)E(2g), 7.88 (7.80) eV. Results of similar accuracy are obtained for the valence triplet excited states. The Rydberg excitation energies are also predicted with an accuracy of 0.18 eV or better.
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页码：430 / 435
页数：6
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