Degeneracy Lifting Effect in the FTIR Spectrum of Fluoroform Trapped in a Nitrogen Matrix. An Experimental and Car-Parrinello Molecular Dynamics Study.
J Phys Chem A
; 120(20): 3497-503, 2016 May 26.
Article
em En
| MEDLINE
| ID: mdl-27149085
ABSTRACT
The FTIR spectra of fluoroform trapped in argon and nitrogen matrixes are studied at T â¼ 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 C3v symmetry lowering caused by interactions between fluoroform and all neighbor N2 matrix molecules.
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01-internacional
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MEDLINE
Idioma:
En
Revista:
J Phys Chem A
Ano de publicação:
2016
Tipo de documento:
Article