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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Spectra and Theoretical Calculations of KH and(KH)2 in Solid Hydrogen
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Infrared Spectra and Theoretical Calculations of KH and(KH)2 in Solid Hydrogen

机译：固体氢中KH和（KH）2的红外光谱及理论计算

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摘要

A matrix isolation IR study of laser-ablated potassium atom reactions with H2 has been performed in solid molecular hydrogen.The KH molecule and(KH)2 cluster were identified by infrared spectra with isotopic substitution(HD and D2)and by comparison to frequencies calculated using density functional theory.In para-hydrogen,the sharp KH absorption suggests dihydrogen complex formation with the ionic KH molecule,which is also characterized by an absorption at 4095 cm~(-1).The highly ionic rhombic(KH)2 molecule is formed by dimerization and trapped in solid hydrogen.Calculations at the CCSD(T)level of theory show the increasing ionic character and decreasing stability for the(MH)2 molecule series from Li to Cs.
机译：在固体分子氢中进行了激光烧蚀钾原子与H2反应的基质分离IR研究，通过同位素取代（HD和D2）的红外光谱并与计算频率比较，确定了KH分子和（KH）2团簇在对氢中，KH的急剧吸收表明与离子KH分子形成了二氢配合物，其特征还在于在4095 cm〜（-1）处有吸收。高离子菱形（KH）2分子为在理论上CCSD（T）水平的计算表明，（MH）2分子系列从Li到Cs的离子性质增加而稳定性下降。

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