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

Asfin Ruslan E.; Melikova Sona M.; Domanskaya Alexandra V.; Rodziewicz Pawel; Rutkowski Konstantin S.

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

机译：氮基质中捕获的氟仿的FTIR光谱中的简并性提升效应。实验和Car-Parrinello分子动力学研究

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The FTIR spectra of fluoroform trapped in argon and nitrogen matrixes are studied at T similar to 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 nu(4) 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-3 nu symmetry lowering caused by interactions between fluoroform and all neighbor N-2 matrix molecules.

机译：研究了在类似于10-30 K的T下捕获在氩和氮基质中的氟仿的FTIR光谱。E对称谱带显示出氮基质中的分裂效应，而氩基质中则没有。在nu（4）CH弯曲振动的情况下，效果最为明显。随着温度的升高，它会稍微降低。静态和Car-Parrinello分子动力学模拟均表明，简并性提升是由于氟仿与所有相邻N-2基质分子之间的相互作用导致C-3 nu对称性降低。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第20期|共7页
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Asfin Ruslan E.; Melikova Sona M.; Domanskaya Alexandra V.; Rodziewicz Pawel; Rutkowski Konstantin S.;
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机译：氮基质中捕获的氟仿的FTIR光谱中的简并性提升效应。实验和Car-Parrinello分子动力学研究
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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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