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The toluene-Ar complex: S0 and S1 van der Waals modes, changes to methyl rotation, and torsion-van der Waals vibration coupling

机译:甲苯-Ar配合物:S0和S1范德华模式,甲基旋转的变化以及扭转-范德华振动耦合

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摘要

The methyl rotor and van der Waals vibrational levels in the S1 and S0 states of toluene-Ar have been investigated by the technique of two-dimensional laser induced fluorescence (2D-LIF). The S0 van der Waals and methyl rotor levels are reported for the first time, while improved S1 values are presented. The correlations seen in the 2D-LIF images between the S0 and S1 states lead to a reassignment of key features in the S1 ← S0 excitation spectrum. This reassignment reveals that there are significant changes in the methyl rotor levels in the complex compared with those in bare toluene, particularly at low m. The observed rotor energies are explained by the introduction of a three-fold, V3, term in the torsion potential (this term is zero in toluene) and a reduction in the height of the six-fold, V6, barriers in S0 and S1 from their values in bare toluene. The V3 term is larger in magnitude than the V6 term in both S0 and S1. The constants determined are |V3(S1)| = 33.4 ± 1.0 cm−1, |V3(S0)| = 20.0 ± 1.0 cm−1, V6(S1) = −10.7 ± 1.0 cm−1, and V6(S0) = −1.7 ± 1.0 cm−1. The methyl rotor is also found to couple with van der Waals vibration; specifically, the m″ = 2 rotor state couples with the combination level involving one quantum of the long axis bend and m″ = 1. The coupling constant is determined to be 1.9 cm−1, which is small compared with the values typically reported for torsion-vibration coupling involving ring modes.
机译:通过二维激光诱导荧光(2D-LIF)技术研究了甲苯-Ar在S1和S0状态下的甲基转子和范德华振动水平。首次报告了S0范德华力和甲基转子含量,同时还提出了改进的S1值。在S0和S1状态之间的2D-LIF图像中看到的相关性导致S1←S0激发光谱中关键特征的重新分配。这种重新分配表明,与裸甲苯中的甲苯相比,复合物中甲基转子的含量有显着变化,特别是在低m时。观察到的转子能量通过引入三倍的V3扭转势项(该术语在甲苯中为零)以及将S0和S1中的六倍的V6势垒高度从它们在裸甲苯中的价值。在S0和S1中,V3项的幅度都大于V6项。确定的常数为| V3(S1)| = 33.4±1.0 cm−1,| V3(S0)| = 20.0±1.0 cm-1,V6(S1)= -10.7±1.0 cm-1,V6(S0)= -1.7±1.0 cm-1。还发现甲基转子与范德华振动有关。具体来说,m''= 2转子状态与包含一个长轴弯曲的一个量子的组合能级耦合,并且m''=1。耦合常数确定为1.9 cm-1,与通常报道的值相比较小涉及环模的扭振耦合。

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