Infrared Spectra and Theoretical Calculations of KH and (KH)2 in Solid Hydrogen
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- 作者：Xuefeng Wang ; Lester Andrews
- 刊名：Journal of Physical Chemistry A
- 出版年：2007
- 出版时间：December 13, 2007
- 年：2007
- 卷：111
- 期：49
- 页码：12260 - 12265
- 全文大小：204K
- 年卷期：v.111,no.49(December 13, 2007)
- ISSN：1520-5215
文摘
A matrix isolation IR study of laser-ablated potassium atom reactions with H2 has been performed in solidmolecular hydrogen. The KH molecule and (KH)2 cluster were identified by infrared spectra with isotopicsubstitution (HD and D2) and by comparison to frequencies calculated using density functional theory. Inpara-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 isformed by dimerization and trapped in solid hydrogen. Calculations at the CCSD(T) level of theory show theincreasing ionic character and decreasing stability for the (MH)2 molecule series from Li to Cs.