Franck–Condon modeling of the structure of the S0→S2 transition of trans, trans‐, cis, trans‐, and cis, cis‐octatetraene
Franck–Condon modeling of the structure of the S0→S2 transition of trans, trans‐, cis, trans‐, and cis, cis‐octatetraene
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反式、反式、顺式、反式和顺式、顺式辛四烯的 S0→S2 转变结构的 Franck-Condon 模型
DOI：
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发表时间：
1994
期刊：
影响因子：
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通讯作者：
M. Zgierski
中科院分区：
文献类型：
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作者：
F. Zerbetto;M. Zgierski
通过模型计算研究了反式、反式、顺式、反式和顺式、顺式辛四烯的最低强多烯电子跃迁的弗兰克-康登结构。为了避免模型参数可能存在偏差，起始输入是从头开始获得的。分子轨道（MO）程序首先优化S0和S2的结构，然后计算三种异构体势能面上驻点的振动频率。连同与三种异构体相关的最小值，我们在 S0 中又发现了一个鞍点，在 S2 中又发现了两个鞍点。这三个鞍点对应于平面 S0 顺式、顺式辛四烯、平面 S2 顺式、顺式辛四烯和平面 S2 顺式、反式辛四烯。获得了与简正模态相关的谐振子表面之间的位移，并将其用于模拟三种异构体 S0→S2 跃迁的 Franck-Condon 活性。这种位移的计算公式为...
The Franck–Condon structure of the lowest lying intense polyenic electronic transition of trans, trans‐, cis, trans‐, and cis, cis‐octatetraene is investigated through model calculations. To avoid a possible bias in the parameters of the model, the starting inputs are obtained ab initio. The molecular orbital (MO) procedure consists in first optimizing the structures of S0 and S2 and then calculating the vibrational frequencies at the stationary points on the potential energy surface of the three isomers. Together with the minima associated with the three isomers, we find one more saddle point in S0 and two more in S2. These three saddle points correspond to planar S0 cis, cis‐octatetraene, planar S2 cis, cis‐octatetraene, and planar S2 cis, trans‐octatetraene. The displacement, between the surfaces, of the harmonic oscillators associated with the normal modes, are obtained and used to simulate the Franck–Condon activity of the S0→S2 transitions of the three isomers. Such displacements are calculated in t...