Degeneracy Lifting Effect in the FTIR Spectrum of Fluoroform Trapped in a Nitrogen Matrix. An Experimental and Car–Parrinello Molecular Dynamics Study

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• 作者：Ruslan E. Asfin ; Sona M. Melikova ; Alexandra V. Domanskaya ; Paweł Rodziewicz ; Konstantin S. Rutkowski
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：May 26, 2016
• 年：2016
• 卷：120
• 期：20
• 页码：3497-3503
• 全文大小：396K
• 年卷期：0
• ISSN：1520-5215

文摘

The FTIR spectra of fluoroform trapped in argon and nitrogen matrixes are studied at T ∼ 10–30 K. The bands of E symmetry show the splitting effect in a nitrogen matrix, which is absent in an argon matrix. The effect is the most prominent in the case of the ν₄ CH bending vibration. It decreases slightly with increasing temperature. Both static and Car–Parrinello molecular dynamic simulations suggest that the degeneracy lifting is due to C_3v symmetry lowering caused by interactions between fluoroform and all neighbor N₂ matrix molecules.