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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the Role of Methyl Torsional Modes in the Intersystem Crossing Dynamics of Isolated Molecules
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On the Role of Methyl Torsional Modes in the Intersystem Crossing Dynamics of Isolated Molecules

机译：甲基扭转模式在孤立分子的体系间交叉动力学中的作用

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摘要

Rotationally resolved fluorescence excitation spectra of the 0_0~0 bands of the S1<-S0 electronic transitions of 2-and 5-methylpyrimidine(2MP and 5MP,respectively)have been observed and assigned.Both spectra were found to contain two sets of rotational lines,one associated with the sigma=0 torsional level and the other associated with the sigma=±1 torsional level of the attached methyl group.Analyses of their structure using the appropriate torsion-rotation Hamiltonian yields the methyl group torsional barriers of V6"=1.56 and V6'=8.28 cm~(-1)in 2MP and V6"=4.11 and V6'=58.88 cm~(-1)in 5MP.Many of the lines in both spectra are fragmented by couplings with lower lying triplet states.Analyses of some of these perturbations yield approximate values of the intersystem crossing matrix elements,from which it is concluded that the sigma=±1 torsional levels of the S1 state are significantly more strongly coupled to the T1 state than the sigma=0 torsional levels.
机译：观察到并分配了2-和5-甲基嘧啶（分别为2MP和5MP）的S1 <-S0电子跃迁的0_0〜0波段的旋转分辨荧光激发光谱，发现这两个光谱都包含两组旋转线，一个与连接的甲基的sigma = 0扭转水平相关，另一个与sigma =±1的扭转水平相关。使用适当的扭转-旋转哈密顿量分析它们的结构，得到V6“ = 1.56的甲基扭转屏障。在2MP中V6'= 8.28 cm〜（-1），在5MP中V6'= 4.11和V6'= 58.88 cm〜（-1）。两个光谱中的许多谱线都通过低三重态的偶合而碎裂。这些扰动中的一些扰动产生系统间交叉矩阵元素的近似值，由此得出的结论是，S1状态的sigma =±1扭转能级比sigma = 0扭转能级更强地耦合到T1状态。

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