Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene

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• 作者：Nemanja Gavrilov ; Susanne Salzmann ; Christel M. Marian
• 关键词：Electronic structure calculations ; Heterocycles ; Photochemistry ; Quantum chemistry ; Ring opening
• 刊名：Chemical Physics
• 出版年：2008
• 期刊代码：18_03010104
• 类别：ch
• 出版时间：16 June 2008
• 卷：349
• 期：1-3
• 页码：269-277
• 文件大小：386 K

摘要

Minimum nuclear arrangements of the ground and low-lying excited electronic states of furan were obtained by means of (time dependent) Kohn–Sham density functional theory. A combined density functional/multi-reference configuration interaction method (DFT/MRCI) was employed to compute the spectral properties at these points.