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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared spectroscopic investigation of two isomers of the weakly bound complex OCS-(CO_2)_2
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Infrared spectroscopic investigation of two isomers of the weakly bound complex OCS-(CO_2)_2

机译：弱结合复合物OCS-（CO_2）_2的两个异构体的红外光谱研究

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摘要

Vibration-rotation spectra of the OCS-(CO_2)_2 van der Waals complex were studied by means of direct infrared absorption spectroscopy. Complexes were generated in a supersonic slit-jet apparatus, and the expansion gas was probed using a rapid-scan tunable diode laser. Infrared bands were observed for two different isomeric forms of the complex. A relatively strong band centered at 2058.799 cm~(-1) was assigned to the most stable isomer, which has a barrel-shaped geometry and is already known from microwave spectroscopy. A weaker infrared band centered at 2050.702 cm~(-1) was assigned to a new isomeric form, observed here for the first time, which was expected on the basis of ab initio calculations. Infrared bands for seven isotopomers were recorded in an attempt to quantify the structure of the new isomer. Because it has no symmetry elements, nine parameters are needed to fully define the geometry. It was possible to determine six of these which define the relative position of the OCS monomer with respect to the CO_2 dimer fragment in the complex while the remaining three were fixed at their ab initio values. Similarities and differences between the faces of the two isomers of OCS-(CO_2)_2 and the associated dimers are discussed.
机译：利用直接红外吸收光谱法研究了OCS-（CO_2）_2范德华配合物的振动旋转光谱。在超音速狭缝喷射装置中生成复合物，并使用快速扫描可调谐二极管激光器探测膨胀气体。观察到复合物的两种不同异构形式的红外带。最稳定的异构体被分配到以2058.799 cm〜（-1）为中心的相对较强的带，该异构体具有桶形几何形状，并且已经从微波光谱学中获知。首次在此观察到的以2050.702 cm〜（-1）为中心的较弱的红外波段被指定为一种新的异构体形式，这是从头算的结果。记录了七个同位素异构体的红外谱带，以试图量化新异构体的结构。由于它没有对称元素，因此需要9个参数来完全定义几何形状。可以确定其中的六个，它们定义了OCS单体相对于复合物中CO_2二聚体片段的相对位置，而其余三个固定在其从头算值。讨论了OCS-（CO_2）_2的两个异构体和相关二聚体的表面之间的异同。

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