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The model dipole moment of a hydrogen-bonded complex. / Melikova, S. M.; Shchepkin, D. N.

In: Optics and Spectroscopy (English translation of Optika i Spektroskopiya), Vol. 84, No. 2, 1998, p. 172-177.

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

Harvard

Melikova, SM & Shchepkin, DN 1998, 'The model dipole moment of a hydrogen-bonded complex', Optics and Spectroscopy (English translation of Optika i Spektroskopiya), vol. 84, no. 2, pp. 172-177.

APA

Melikova, S. M., & Shchepkin, D. N. (1998). The model dipole moment of a hydrogen-bonded complex. Optics and Spectroscopy (English translation of Optika i Spektroskopiya), 84(2), 172-177.

Vancouver

Melikova SM, Shchepkin DN. The model dipole moment of a hydrogen-bonded complex. Optics and Spectroscopy (English translation of Optika i Spektroskopiya). 1998;84(2):172-177.

Author

Melikova, S. M. ; Shchepkin, D. N. / The model dipole moment of a hydrogen-bonded complex. In: Optics and Spectroscopy (English translation of Optika i Spektroskopiya). 1998 ; Vol. 84, No. 2. pp. 172-177.

BibTeX

@article{847fee344df242f4aab6ea415349b9d6,
title = "The model dipole moment of a hydrogen-bonded complex",
abstract = "Based on numerous experimental data and results of ab initio calculations of intensities of the fundamental vs(XH) mode of the XH...Y (X = F, Cl, O, N) complex and of the 2vs overtone of the low-frequency vσ(X...Y) valence vibrational band and combination vs ± vσ bands, parameters of the model induced dipole moment are found. The data for ∼35 complexes of alcohols, amines, phenol, HCl, and HF are analyzed. It is shown that the dependence of the induced dipole moment on the coordinate r(XH) is described by a power function with the exponent a ≈ 3 in all systems studied. The individual contributions to the matrix element of the transition dipole moment for the fundamental vs mode are analyzed for the example of the HCN...HF complex using derivatives of the dipole moment of the complex and anharmonicity constants calculated from the model. Expressions and numerical estimates are obtained that describe the temperature dependence of the vs band intensity with and without account for combination vs ± vσbands.",
author = "Melikova, {S. M.} and Shchepkin, {D. N.}",
year = "1998",
language = "English",
volume = "84",
pages = "172--177",
journal = "OPTICS AND SPECTROSCOPY",
issn = "0030-400X",
publisher = "Pleiades Publishing",
number = "2",

}

RIS

TY - JOUR

T1 - The model dipole moment of a hydrogen-bonded complex

AU - Melikova, S. M.

AU - Shchepkin, D. N.

PY - 1998

Y1 - 1998

N2 - Based on numerous experimental data and results of ab initio calculations of intensities of the fundamental vs(XH) mode of the XH...Y (X = F, Cl, O, N) complex and of the 2vs overtone of the low-frequency vσ(X...Y) valence vibrational band and combination vs ± vσ bands, parameters of the model induced dipole moment are found. The data for ∼35 complexes of alcohols, amines, phenol, HCl, and HF are analyzed. It is shown that the dependence of the induced dipole moment on the coordinate r(XH) is described by a power function with the exponent a ≈ 3 in all systems studied. The individual contributions to the matrix element of the transition dipole moment for the fundamental vs mode are analyzed for the example of the HCN...HF complex using derivatives of the dipole moment of the complex and anharmonicity constants calculated from the model. Expressions and numerical estimates are obtained that describe the temperature dependence of the vs band intensity with and without account for combination vs ± vσbands.

AB - Based on numerous experimental data and results of ab initio calculations of intensities of the fundamental vs(XH) mode of the XH...Y (X = F, Cl, O, N) complex and of the 2vs overtone of the low-frequency vσ(X...Y) valence vibrational band and combination vs ± vσ bands, parameters of the model induced dipole moment are found. The data for ∼35 complexes of alcohols, amines, phenol, HCl, and HF are analyzed. It is shown that the dependence of the induced dipole moment on the coordinate r(XH) is described by a power function with the exponent a ≈ 3 in all systems studied. The individual contributions to the matrix element of the transition dipole moment for the fundamental vs mode are analyzed for the example of the HCN...HF complex using derivatives of the dipole moment of the complex and anharmonicity constants calculated from the model. Expressions and numerical estimates are obtained that describe the temperature dependence of the vs band intensity with and without account for combination vs ± vσbands.

UR - http://www.scopus.com/inward/record.url?scp=11644271517&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0007975156

VL - 84

SP - 172

EP - 177

JO - OPTICS AND SPECTROSCOPY

JF - OPTICS AND SPECTROSCOPY

SN - 0030-400X

IS - 2

ER -

ID: 90572324