Structure and Dynamics of Acrolein in Lowest Excited 1,3(n,π*) Electronic States: The Quantum-Chemical Study

被引：26
|
作者：
Bokareva, Olga S. [1 ]
Bataev, Vadim A. [1 ]
Pupyshev, Vladimir I. [1 ]
Godunov, Igor A. [1 ]
机构：
[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2008年 / 108卷 / 14期
基金：
俄罗斯基础研究基金会;
关键词：
acrolein; excited electronic states; conformational dynamics; internal rotation; potential energy surface; quantum chemistry;
D O I：
10.1002/qua.21803
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：
Structure, conformer energy difference, and dynamics of acrolein molecule in (1,3)(n,pi*) electronic states were investigated by means of diverse single- and multireference quantum-chemical methods. Valence focal-point analysis of conformer energy difference in (3)(n,pi*) state was performed. Some reassignments of fundamentals of s-trans conformer were proposed. Internal rotation in (1,3)(n,pi*) states was shown to be coupled with nonplanar vibration of carbonyl fragment. Two-dimensional PES sections were constructed, and the corresponding two-dimensional vibrational problem was solved. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108: 2719-2731, 2008
引用
收藏
页码：2719 / 2731
页数：13
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