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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Action Spectroscopy and Photodissociation of Vibrationally Excited Methanol
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Action Spectroscopy and Photodissociation of Vibrationally Excited Methanol

机译：振动激发甲醇的作用光谱和光解离

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摘要

Vibrationally mediated photodissociation combined with time-of-flight detection of product H-atoms provides an electronic excitation action spectrum of jet-cooled methanol containing one quantum of O-H stretching excitation.The maximum in the electronic excitation spectrum of Vibrationally excited methanol is about 2600 cm~(-1) lower in total excitation energy than that for ground vibrational state methanol.A simple model using a one-dimensional vibrational wave function mapped onto a dissociative excited electronic state surface recovers the qualitative features of the spectrum.Using ab initio calculations of portions of the ground and excited potential energy surfaces,we calculate vibrational wave functions and simulate the electronic excitation spectra using the overlap integral for the bound and dissociative vibrational wave functions on the two surfaces.The qualitative agreement of the calculation with the measurement suggests that at the energy of the fundamental vibration the O-H stretch is largely uncoupled from the rest of the molecule during the dissociation.
机译：振动介导的光解离与产物H原子的飞行时间检测相结合提供了包含一量子OH拉伸激发的射流冷却甲醇的电子激发作用谱。振动激发的甲醇的电子激发谱中的最大值约为2600 cm 〜（-1）的总激发能比地面振动态的甲醇低。使用一维振动波函数映射到解离的激发电子态表面上的简单模型可以恢复光谱的定性特征。在地面和激发势能表面的两个部分，我们计算振动波函数，并使用两个表面上约束和解离振动波函数的重叠积分的重叠积分来模拟电子激发光谱。计算与测量的定性一致性表明，在基本振动的能量O-在解离过程中，H拉伸在很大程度上与分子的其余部分解偶联。

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