Elongation method for calculating excited states of aromatic molecules embedded in polymers
Elongation method for calculating excited states of aromatic molecules embedded in polymers
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DOI：
10.1002/qua.21965
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发表时间：
2009-05
影响因子：
2.2
通讯作者：
V. Pomogaev;F. Gu;A. Pomogaeva;Y. Aoki
中科院分区：
文献类型：
--
作者：
V. Pomogaev;F. Gu;A. Pomogaeva;Y. Aoki
采用量子化学计算中的延伸方法，研究了聚乙烯结构中芳香片段（苯、蒽、4-二氰基亚甲基-4H-吡喃、色氨酸和雌二醇）的光物理性质.获得了吸收光谱和一些物理性质。通过与传统计算结果的比较，说明了伸长法是确定大系统激发态和光学性质的有力工具。© 2009 Wiley Periodicals，Inc. Int J Quantum Chem 109：1328 - 1340，2009
Photophysical properties of polyethylene structures embedding aromatic fragments (benzene, anthracene, 4-dicyanomethylene-4H-pyran, tryptophan, and estradiol) responsible for existence lowest electronically excited states were studied by new technique involving the elongation method applied to quantum-chemical calculations. Absorption spectra and some photophysical properties were obtained. The comparison between the elongation and the conventional calculations was made, and it is shown that the elongation method is a powerful tool to determine the excited states as well as optical properties for large systems. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1328 -1340, 2009