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HCN-Znn(n = 1 - 4)团簇的高分辨率红外光谱:结构测定及与理论的比较

High-resolution infrared spectroscopy of HCN-Znn (n = 1-4) clusters: structure determination and comparisons with theory.

作者信息

Stiles Paul L, Miller Roger E

机构信息

Department of Chemistry, University of North Carolina, Chapel Hill, 27599, USA.

出版信息

J Phys Chem A. 2006 May 4;110(17):5620-8. doi: 10.1021/jp060042v.

Abstract

High-resolution infrared laser spectroscopy has been used to obtain rotationally resolved spectra of HCN-Zn(n) (n = 1-4) complexes formed in helium nanodroplets. In the present study the droplets passed through a metal oven, where the zinc vapor pressure was adjusted until one or more atoms were captured by the droplets. A second pickup cell was then used to dope the droplets with a single HCN molecule. Rotationally resolved infrared spectra are obtained for all of these complexes, providing valuable information concerning their structures. Stark spectra are reported and used to determine the corresponding permanent electric dipole moments. Ab initio calculations are also reported for these complexes for comparison with the experimental results.

摘要

高分辨率红外激光光谱已被用于获取在氦纳米液滴中形成的HCN-Zn(n)(n = 1-4)配合物的转动分辨光谱。在本研究中,液滴通过一个金属炉,在那里调节锌的蒸气压,直到一个或多个原子被液滴捕获。然后使用第二个收集池用单个HCN分子对液滴进行掺杂。获得了所有这些配合物的转动分辨红外光谱,提供了有关其结构的有价值信息。报道了斯塔克光谱并用于确定相应的永久电偶极矩。还报道了这些配合物的从头算计算结果以与实验结果进行比较。

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