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A matrix isolation and theoretical study of SiF4 dimers spectra. / Ignatov, S. K.; Kolomiitsova, T. D.; Mielke, Z.; Razuvaev, A. G.; Shchepkin, D. N.; Tokhadze, K. G.

в: Chemical Physics, Том 324, № 2-3, 31.05.2006, стр. 753-766.

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

Harvard

Ignatov, SK, Kolomiitsova, TD, Mielke, Z, Razuvaev, AG, Shchepkin, DN & Tokhadze, KG 2006, 'A matrix isolation and theoretical study of SiF4 dimers spectra', Chemical Physics, Том. 324, № 2-3, стр. 753-766. https://doi.org/10.1016/j.chemphys.2006.01.018

APA

Ignatov, S. K., Kolomiitsova, T. D., Mielke, Z., Razuvaev, A. G., Shchepkin, D. N., & Tokhadze, K. G. (2006). A matrix isolation and theoretical study of SiF4 dimers spectra. Chemical Physics, 324(2-3), 753-766. https://doi.org/10.1016/j.chemphys.2006.01.018

Vancouver

Ignatov SK, Kolomiitsova TD, Mielke Z, Razuvaev AG, Shchepkin DN, Tokhadze KG. A matrix isolation and theoretical study of SiF4 dimers spectra. Chemical Physics. 2006 Май 31;324(2-3):753-766. https://doi.org/10.1016/j.chemphys.2006.01.018

Author

Ignatov, S. K. ; Kolomiitsova, T. D. ; Mielke, Z. ; Razuvaev, A. G. ; Shchepkin, D. N. ; Tokhadze, K. G. / A matrix isolation and theoretical study of SiF4 dimers spectra. в: Chemical Physics. 2006 ; Том 324, № 2-3. стр. 753-766.

BibTeX

@article{fdf01d946ff54a7a8db35ee3d6a9cf3b,
title = "A matrix isolation and theoretical study of SiF4 dimers spectra",
abstract = "The absorption spectra of (SiF4)2 dimers were studied in argon, xenon and nitrogen matrices. The dimer νX,Y, νZ bands due to resonance dipole-dipole interaction between two SiF4 subunits were identified. The ab initio calculations of the structure, energies and vibrational frequencies for the different conformations of (SiF4)2 dimer were performed using the second-order M{\o}ller-Plesset perturbation theory. The model with the point dipole moments located on each of Si-F bonds has been developed. This model allows to calculate the dimers spectra at various orientation of SiF4 molecules. On transition from the gas to low temperature matrix the symmetry of (SiF4)2 dimer changes from C2h to D2d, and RSi-Si distance decreases by 0.3 {\AA}.",
keywords = "Ab initio calculations, IR spectra, Matrix, Molecular spectroscopy, Resonance interaction",
author = "Ignatov, {S. K.} and Kolomiitsova, {T. D.} and Z. Mielke and Razuvaev, {A. G.} and Shchepkin, {D. N.} and Tokhadze, {K. G.}",
note = "Funding Information: The work was partially supported by Russian Foundation for Basic research (Project No. 03-03-33120 and 06-03-32073). Copyright: Copyright 2006 Elsevier B.V., All rights reserved.",
year = "2006",
month = may,
day = "31",
doi = "10.1016/j.chemphys.2006.01.018",
language = "English",
volume = "324",
pages = "753--766",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",
number = "2-3",

}

RIS

TY - JOUR

T1 - A matrix isolation and theoretical study of SiF4 dimers spectra

AU - Ignatov, S. K.

AU - Kolomiitsova, T. D.

AU - Mielke, Z.

AU - Razuvaev, A. G.

AU - Shchepkin, D. N.

AU - Tokhadze, K. G.

N1 - Funding Information: The work was partially supported by Russian Foundation for Basic research (Project No. 03-03-33120 and 06-03-32073). Copyright: Copyright 2006 Elsevier B.V., All rights reserved.

PY - 2006/5/31

Y1 - 2006/5/31

N2 - The absorption spectra of (SiF4)2 dimers were studied in argon, xenon and nitrogen matrices. The dimer νX,Y, νZ bands due to resonance dipole-dipole interaction between two SiF4 subunits were identified. The ab initio calculations of the structure, energies and vibrational frequencies for the different conformations of (SiF4)2 dimer were performed using the second-order Møller-Plesset perturbation theory. The model with the point dipole moments located on each of Si-F bonds has been developed. This model allows to calculate the dimers spectra at various orientation of SiF4 molecules. On transition from the gas to low temperature matrix the symmetry of (SiF4)2 dimer changes from C2h to D2d, and RSi-Si distance decreases by 0.3 Å.

AB - The absorption spectra of (SiF4)2 dimers were studied in argon, xenon and nitrogen matrices. The dimer νX,Y, νZ bands due to resonance dipole-dipole interaction between two SiF4 subunits were identified. The ab initio calculations of the structure, energies and vibrational frequencies for the different conformations of (SiF4)2 dimer were performed using the second-order Møller-Plesset perturbation theory. The model with the point dipole moments located on each of Si-F bonds has been developed. This model allows to calculate the dimers spectra at various orientation of SiF4 molecules. On transition from the gas to low temperature matrix the symmetry of (SiF4)2 dimer changes from C2h to D2d, and RSi-Si distance decreases by 0.3 Å.

KW - Ab initio calculations

KW - IR spectra

KW - Matrix

KW - Molecular spectroscopy

KW - Resonance interaction

UR - http://www.scopus.com/inward/record.url?scp=33646885703&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2006.01.018

DO - 10.1016/j.chemphys.2006.01.018

M3 - Article

AN - SCOPUS:33646885703

VL - 324

SP - 753

EP - 766

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2-3

ER -

ID: 74049900