Research output: Contribution to journal › Article › peer-review
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.
In: Chemical Physics, Vol. 324, No. 2-3, 31.05.2006, p. 753-766.Research output: Contribution to journal › Article › peer-review
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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