A coupled cluster calculation of the spectrum of urea

被引：10
|
作者：
de Merás, AMJS [1 ]
Cuesta, IG
Koch, H
机构：
[1] Univ Valencia, Dept Quim Fis, E-46100 Valencia, Spain
[2] Univ So Denmark, Dept Chem, DK-5230 Odense M, Denmark
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 348卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(01)01164-2
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：
Several coupled cluster methods have been used to compute the vertical excitation energies and oscillator strengths of the lowest singlet states of urea. Except for one excitation, the results are in good agreement with experiment, but previously non-detected transitions have been found. (C) 2001 Elsevier Science B.V. All rights reserved.
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页码：469 / 476
页数：8
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