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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on the Photochemical Behavior of Diphenylacetylene in the Low-Lying Excited States
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Theoretical Study on the Photochemical Behavior of Diphenylacetylene in the Low-Lying Excited States

机译：低苯激发态中二苯乙炔光化学行为的理论研究

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摘要

Ab initio complete active space self-consistent field(CASSCF)and second-order multireference Moller-Plesset(MRMP2)calculations have been performed to examine the photochemical behavior of diphenyl-acetylene(DPA)theoretically.The stable structure of DPA in S_0(S_0-geometry)is optimized to be D_(2h),.DPA at So-geometry is mainly excited into the S_3(B_(1u))state and then relaxes into the stable geometry in the B_(lu)state(B_(1u)-geometry)which is characterized as a quinoid structure.The B_(1u)-geometry further relaxes into the globally stable geometry in Si(tS_1-geometry)which takes a trans-bent form.Around tS_1-geometry,DPA moves into the lowest triplet state through intersystem crossing and finally relaxes into the stable geometry in TI with D_(2h),.The vibrational analyses at the important conformations mentioned above are in good agreement with the experimental findings of time-resolved transient spectroscopy.
机译：从理论上进行了从头算起的完整活性空间自洽场（CASSCF）和二阶多参考Moller-Plesset（MRMP2）计算，研究了二苯乙炔（DPA）的光化学行为。S_0（S_0）中DPA的稳定结构-Geometry）优化为D_（2h）.. So-geometry的DPA主要被激发到S_3（B_（1u））状态，然后在B_（lu）状态（B_（1u））松弛为稳定的几何形状（几何形状）的特征为quinoid结构。B_（1u）几何形状进一步松弛成Si（tS_1-几何形状）的全局稳定几何形状，呈反弯形式。围绕tS_1几何形状，DPA移到最低三重态通过系统间相交而最终以D_（2h）弛豫成TI的稳定几何。上述重要构象的振动分析与时间分辨瞬态光谱的实验结果非常吻合。

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