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Isotope Effects in the Spectra of Hydrogen-Bonded Complexes. Anharmonic Calculations of Isotopologues of the [F(HF)2] Complex. / Bulychev, V. P.; Buturlimova, M. V.; Tokhadze, K. G.

в: OPTICS AND SPECTROSCOPY, Том 128, № 8, 01.08.2020, стр. 1082-1089.

Результаты исследований: Научные публикации в периодических изданияхстатьяРецензирование

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@article{6be6778e3e2d4051a2cb3604c6276ea5,
title = "Isotope Effects in the Spectra of Hydrogen-Bonded Complexes. Anharmonic Calculations of Isotopologues of the [F(HF)2]– Complex",
abstract = "Abstract: The frequencies and intensities for IR absorption bands of symmetric and asymmetric hydrogen-bonded complexes [FL1FL2F]– (L1, L2 = K-meson Ka, proton H, deuteron D, and triton T) are calculated. The equilibrium configuration and the potential energy and dipole moment surfaces of [FL1FL2F]– isotopologues were calculated by the MP2/6-311++G(3df,3pd) method with the basis set superposition error taken into account. The calculations of spectral parameters with allowance for anharmonic interactions of all vibrations were carried out using the second-order vibrational perturbation theory. Variation of L1 and L2 masses over wide limits led to significant changes in the forms of normal vibrations and anharmonic interaction constants upon isotopic substitution. The trends in the changes of spectral parameters were determined both upon transition from one symmetric isotopologue to another and upon transition from symmetric to asymmetric isotopologues. The frequency of the D–F stretching band of [FHFDF]– was predicted in good agreement with experimental information, and the assignment of this band was improved.",
keywords = "anharmonic calculations of molecular complexes, hydrogen bond, isotope effects, KH2F3",
author = "Bulychev, {V. P.} and Buturlimova, {M. V.} and Tokhadze, {K. G.}",
year = "2020",
month = aug,
day = "1",
doi = "10.1134/S0030400X2008010X",
language = "English",
volume = "128",
pages = "1082--1089",
journal = "OPTICS AND SPECTROSCOPY",
issn = "0030-400X",
publisher = "Pleiades Publishing",
number = "8",

}

RIS

TY - JOUR

T1 - Isotope Effects in the Spectra of Hydrogen-Bonded Complexes. Anharmonic Calculations of Isotopologues of the [F(HF)2]– Complex

AU - Bulychev, V. P.

AU - Buturlimova, M. V.

AU - Tokhadze, K. G.

PY - 2020/8/1

Y1 - 2020/8/1

N2 - Abstract: The frequencies and intensities for IR absorption bands of symmetric and asymmetric hydrogen-bonded complexes [FL1FL2F]– (L1, L2 = K-meson Ka, proton H, deuteron D, and triton T) are calculated. The equilibrium configuration and the potential energy and dipole moment surfaces of [FL1FL2F]– isotopologues were calculated by the MP2/6-311++G(3df,3pd) method with the basis set superposition error taken into account. The calculations of spectral parameters with allowance for anharmonic interactions of all vibrations were carried out using the second-order vibrational perturbation theory. Variation of L1 and L2 masses over wide limits led to significant changes in the forms of normal vibrations and anharmonic interaction constants upon isotopic substitution. The trends in the changes of spectral parameters were determined both upon transition from one symmetric isotopologue to another and upon transition from symmetric to asymmetric isotopologues. The frequency of the D–F stretching band of [FHFDF]– was predicted in good agreement with experimental information, and the assignment of this band was improved.

AB - Abstract: The frequencies and intensities for IR absorption bands of symmetric and asymmetric hydrogen-bonded complexes [FL1FL2F]– (L1, L2 = K-meson Ka, proton H, deuteron D, and triton T) are calculated. The equilibrium configuration and the potential energy and dipole moment surfaces of [FL1FL2F]– isotopologues were calculated by the MP2/6-311++G(3df,3pd) method with the basis set superposition error taken into account. The calculations of spectral parameters with allowance for anharmonic interactions of all vibrations were carried out using the second-order vibrational perturbation theory. Variation of L1 and L2 masses over wide limits led to significant changes in the forms of normal vibrations and anharmonic interaction constants upon isotopic substitution. The trends in the changes of spectral parameters were determined both upon transition from one symmetric isotopologue to another and upon transition from symmetric to asymmetric isotopologues. The frequency of the D–F stretching band of [FHFDF]– was predicted in good agreement with experimental information, and the assignment of this band was improved.

KW - anharmonic calculations of molecular complexes

KW - hydrogen bond

KW - isotope effects

KW - KH2F3

UR - http://www.scopus.com/inward/record.url?scp=85091019037&partnerID=8YFLogxK

U2 - 10.1134/S0030400X2008010X

DO - 10.1134/S0030400X2008010X

M3 - Article

AN - SCOPUS:85091019037

VL - 128

SP - 1082

EP - 1089

JO - OPTICS AND SPECTROSCOPY

JF - OPTICS AND SPECTROSCOPY

SN - 0030-400X

IS - 8

ER -

ID: 62794471