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稀有气体基质中铑和钴原子与二氧化碳反应的红外光谱和密度泛函理论研究

Infrared spectroscopic and density functional theory study on the reactions of rhodium and cobalt atoms with carbon dioxide in rare-gas matrixes.

作者信息

Jiang Ling, Teng Yun-Lei, Xu Qiang

机构信息

National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563-8577, Japan.

出版信息

J Phys Chem A. 2007 Aug 16;111(32):7793-9. doi: 10.1021/jp0728095. Epub 2007 Jul 24.

DOI:10.1021/jp0728095
PMID:17645321
Abstract

Reactions of laser-ablated rhodium and cobalt atoms with carbon dioxide molecules in solid argon and neon have been investigated using matrix isolation infrared spectroscopy. The OMCO, O2MCO, OMCO(-) (M = Rh, Co), OCo2CO, and OCoCO(+) molecules have been formed and characterized on the basis of isotopic shifts, mixed isotopic splitting patterns, ultraviolet irradiation, CCl4-doping experiments, and the change of laser power. Density functional theory calculations have been performed on these products. The overall agreement between the experimental and calculated vibrational frequencies, relative absorption intensities, and isotopic shifts supports the identification of these products from the matrix infrared spectrum.

摘要

利用基质隔离红外光谱法研究了在固体氩气和氖气中激光烧蚀的铑原子和钴原子与二氧化碳分子的反应。基于同位素位移、混合同位素分裂模式、紫外线照射、四氯化碳掺杂实验以及激光功率的变化,已形成并表征了OMCO、O2MCO、OMCO(-)(M = Rh、Co)、OCo2CO和OCoCO(+)分子。对这些产物进行了密度泛函理论计算。实验和计算得到的振动频率、相对吸收强度以及同位素位移之间的总体一致性支持了从基质红外光谱中对这些产物的鉴定。

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