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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational overtone spectroscopy of phenol and its deuterated isotopomers
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Vibrational overtone spectroscopy of phenol and its deuterated isotopomers

机译：苯酚及其氘代异构体的振动泛音谱

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摘要

We have measured the OH- and OD-stretching fundamental and overtone spectra of phenol and its deuterated isotopomers under jet-cooled conditions using nonresonant ionization detection spectroscopy and vapor-phase infrared (IR) and near-infrared (NIR) spectra at room temperature using conventional and photoacoustic spectroscopy. The OH- and OD-stretching bands in the jet-cooled spectra are about 1-10 cm(-1) wide and generally show a few Lorentzian shaped peaks. The bands in the room-temperature spectra have widths of 20-30 cm(-1) and display clear rotational profiles. The band profiles in the jet-cooled spectra arise mostly from nonstatistical intramolecular vibrational redistribution (IVR) with specific coupling to "doorway" states, which are likely to involve CH- and CD-stretching vibrations. The transition dipole moment that determines the rotational structure is found to rotate significantly from the fundamental to the third overtone and is not directed along the OH(D) bond. We use these calculated transition dipole moments to simulate the rotational structure. We determine the rotational temperature in the jet-cooled spectra to be about 0.5 K. Anharmonic oscillator local mode calculations of frequencies and intensities of the OH- and OD-stretching transitions are compared with our measured results. The calculated intensities are in good agreement with the absolute intensities obtained from conventional spectroscopy and with the relative intensities obtained from the room-temperature laser spectroscopy.
机译：我们已经使用非共振电离检测光谱和在室温下使用气相气相红外（IR）和近红外（NIR）光谱在喷射冷却条件下测量了苯酚及其氘代异构体的OH和OD拉伸基本和泛谱图常规和光声光谱。喷射冷却光谱中的OH和OD拉伸带宽约1-10 cm（-1），通常显示一些洛伦兹形状的峰。室温光谱中的谱带宽度为20-30 cm（-1），并显示清晰的旋转轮廓。射流冷却光谱中的能带分布主要来自非统计性分子内振动重新分布（IVR），它与“门道”状态有特定的耦合，这很可能涉及CH和CD拉伸振动。发现确定旋转结构的跃迁偶极矩从基频到第三泛音显着旋转，并且不沿着OH（D）键定向。我们使用这些计算出的跃迁偶极矩来模拟旋转结构。我们确定喷射冷却光谱中的旋转温度约为0.5K。将OH和OD拉伸跃迁的频率和强度的非谐振荡器局部模式计算与我们的测量结果进行了比较。计算出的强度与从常规光谱学获得的绝对强度以及从室温激光光谱学获得的相对强度非常一致。

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