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