Molecular dynamics computer simulation of the vibrational spectra of hydroxyl group on silica surface

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Molecular dynamics computer simulation of the vibrational spectra of hydroxyl group on silica surface. / Smirnov, K. S.; Smirnov, E. P.; Tsyganenko, A. A.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 54-55, No. C, 01.01.1990, p. 815-822.

Research output: Contribution to journal › Article › peer-review

Author

Smirnov, K. S. ; Smirnov, E. P. ; Tsyganenko, A. A. / Molecular dynamics computer simulation of the vibrational spectra of hydroxyl group on silica surface. In: Journal of Electron Spectroscopy and Related Phenomena. 1990 ; Vol. 54-55, No. C. pp. 815-822.

BibTeX

@article{8d4fa5b04af24bfc8d61c2b0db1ee5d2,

title = "Molecular dynamics computer simulation of the vibrational spectra of hydroxyl group on silica surface",

abstract = "Molecular dynamics computer simulation has been used to study spectral features of surface OH group of silica. The density of proton vibrational states (PDS) and IR spectrum of the OH group at 80 K exhibit three main peaks at 3810, 780 and 200 cm-1, corresponding to ν, σ, and γ vibrations of the OH-group. In accordance with experimental data, two bending vibration bands reveal a strong dependence on temperature and the mobility of substrate atoms, unlike the band of stretching vibration. Role of different factors In the mechanism of band shape formation is discussed.",

author = "Smirnov, {K. S.} and Smirnov, {E. P.} and Tsyganenko, {A. A.}",

year = "1990",

month = jan,

day = "1",

doi = "10.1016/0368-2048(90)80274-E",

language = "English",

volume = "54-55",

pages = "815--822",

journal = "Journal of Electron Spectroscopy and Related Phenomena",

issn = "0368-2048",

publisher = "Elsevier",

number = "C",

}

RIS

TY - JOUR

T1 - Molecular dynamics computer simulation of the vibrational spectra of hydroxyl group on silica surface

AU - Smirnov, K. S.

AU - Smirnov, E. P.

AU - Tsyganenko, A. A.

PY - 1990/1/1

Y1 - 1990/1/1

N2 - Molecular dynamics computer simulation has been used to study spectral features of surface OH group of silica. The density of proton vibrational states (PDS) and IR spectrum of the OH group at 80 K exhibit three main peaks at 3810, 780 and 200 cm-1, corresponding to ν, σ, and γ vibrations of the OH-group. In accordance with experimental data, two bending vibration bands reveal a strong dependence on temperature and the mobility of substrate atoms, unlike the band of stretching vibration. Role of different factors In the mechanism of band shape formation is discussed.

AB - Molecular dynamics computer simulation has been used to study spectral features of surface OH group of silica. The density of proton vibrational states (PDS) and IR spectrum of the OH group at 80 K exhibit three main peaks at 3810, 780 and 200 cm-1, corresponding to ν, σ, and γ vibrations of the OH-group. In accordance with experimental data, two bending vibration bands reveal a strong dependence on temperature and the mobility of substrate atoms, unlike the band of stretching vibration. Role of different factors In the mechanism of band shape formation is discussed.

UR - http://www.scopus.com/inward/record.url?scp=0004841582&partnerID=8YFLogxK

U2 - 10.1016/0368-2048(90)80274-E

DO - 10.1016/0368-2048(90)80274-E

M3 - Article

AN - SCOPUS:0004841582

VL - 54-55

SP - 815

EP - 822

JO - Journal of Electron Spectroscopy and Related Phenomena

JF - Journal of Electron Spectroscopy and Related Phenomena

SN - 0368-2048

IS - C

ER -

ID: 41682313