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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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.

в: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, Том 120, № 20, 26.05.2016, стр. 3497-3503.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{d34ea422e5ae4aa6a3d8c61910d20ca9,

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

abstract = "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 μ4 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.",

author = "Asfin, {Ruslan E.} and Melikova, {Sona M.} and Domanskaya, {Alexandra V.} and Pawel Rodziewicz and Rutkowski, {Konstantin S.}",

note = "Funding Information: The work was supported by the RFBR No. 14-03-00716, and Saint-Petersburg State University (grant 11.38.265.2014). The calculations have been performed using the computer resources of the Resource Center of SPbGU (http://cc.spbu.ru). The spectroscopic measurements were performed on the spectrometer of the Resource Center Geomodel of SPbGU. Publisher Copyright: {\textcopyright} 2016 American Chemical Society. Copyright: Copyright 2019 Elsevier B.V., All rights reserved.",

year = "2016",

month = may,

day = "26",

doi = "10.1021/acs.jpca.6b02039",

language = "English",

volume = "120",

pages = "3497--3503",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

number = "20",

}

RIS

TY - JOUR

T1 - Degeneracy Lifting Effect in the FTIR Spectrum of Fluoroform Trapped in a Nitrogen Matrix. An Experimental and Car-Parrinello Molecular Dynamics Study

AU - Asfin, Ruslan E.

AU - Melikova, Sona M.

AU - Domanskaya, Alexandra V.

AU - Rodziewicz, Pawel

AU - Rutkowski, Konstantin S.

N1 - Funding Information: The work was supported by the RFBR No. 14-03-00716, and Saint-Petersburg State University (grant 11.38.265.2014). The calculations have been performed using the computer resources of the Resource Center of SPbGU (http://cc.spbu.ru). The spectroscopic measurements were performed on the spectrometer of the Resource Center Geomodel of SPbGU. Publisher Copyright: © 2016 American Chemical Society. Copyright: Copyright 2019 Elsevier B.V., All rights reserved.

PY - 2016/5/26

Y1 - 2016/5/26

N2 - 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 μ4 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.

AB - 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 μ4 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.

UR - http://www.scopus.com/inward/record.url?scp=84973513382&partnerID=8YFLogxK

U2 - 10.1021/acs.jpca.6b02039

DO - 10.1021/acs.jpca.6b02039

M3 - Article

VL - 120

SP - 3497

EP - 3503

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 20

ER -

ID: 7568456