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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational Spectroscopy of Carbon Monoxide Isotopomers in Helium Clusters
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Computational Spectroscopy of Carbon Monoxide Isotopomers in Helium Clusters

机译：氦团簇中一氧化碳同位素异构体的计算光谱

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摘要

The rotational excitation spectrum,including the vibrational shift of the rotational band,of several CO isotopomers solvated in He clusters has been calculated.Reptation quantum Monte Carlo simulations are used in conjunction with an accurate He-CO potential energy surface,which quantitatively describes the rovibrational spectrum of the binary complex.Our simulations,when compared with number-selective infrared spectra taken for different isotopomers,help discriminate among the alternative assignments proposed for cluster sizes around 15 He atoms.The origin of the vibrational band has a red shift that is nearly linear with the cluster size within the first solvation shell and is almost constant up to the largest cluster studied,well beyond completion of the second solvation shell.A blue upturn at even larger sizes would be needed to attain the nanodroplet limit,as recently estimated from the isotopic dependence of the measured R(0)transitions.
机译：计算了在He团簇中溶剂化的几种CO异构体的旋转激发光谱，包括旋转带的振动位移，结合了精确的He-CO势能面，结合了量子化的蒙特卡罗模拟，定量地描述了旋转振动二元配合物的光谱。我们的模拟结果与对不同同位素的数字选择性红外光谱进行比较时，有助于区分提出的关于15 He原子团簇大小的替代选择。振动带的起源几乎发生了红移。根据最近的估计，在第一个溶剂化壳中的团簇大小是线性的，直到研究的最大团簇几乎是恒定的，远远超过第二个溶剂化壳的完成。需要更大尺寸的蓝色上升来达到纳米液滴的极限。 R（0）跃迁的同位素依赖性。

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