TY - JOUR

T1 - The Structure and Vibrational Spectral Parameters of a Complex of HF with the Planar (H2CO)2 Dimer

AU - Bulychev, V. P.

AU - Koshevarnikov, A. M.

AU - Tokhadze, K. G.

PY - 2017

Y1 - 2017

N2 - Equilibrium nuclear configurations of the planar formaldehyde homodimer (H2CO)2 and the (H2CO)2…HF complex are determined in the MP2/6-311++G(3df, 3pd) approximation taking into account the superposition error of basis sets of monomers. Harmonic values of the frequencies and intensities of fundamental transitions between vibrational states of these hydrogen-bonded complexes were calculated using the Gaussian 09 package of programs. Anharmonic values of the frequencies and intensities of the ν(H–F) stretching vibration and several intermolecular vibrations in the (H2CO)2…HF trimer were obtained from variational solutions of one-, two-, and three-dimensional vibrational Schrödinger equations. The anharmonic influence of the C=O and hydrogen bond O…H–F stretching vibrations, as well as of librational vibrations of monomers, on the spectral parameters of the strongest ν(H–F) absorption band of trimer was studied. DOI: 10.1134/S0030400X17060042

AB - Equilibrium nuclear configurations of the planar formaldehyde homodimer (H2CO)2 and the (H2CO)2…HF complex are determined in the MP2/6-311++G(3df, 3pd) approximation taking into account the superposition error of basis sets of monomers. Harmonic values of the frequencies and intensities of fundamental transitions between vibrational states of these hydrogen-bonded complexes were calculated using the Gaussian 09 package of programs. Anharmonic values of the frequencies and intensities of the ν(H–F) stretching vibration and several intermolecular vibrations in the (H2CO)2…HF trimer were obtained from variational solutions of one-, two-, and three-dimensional vibrational Schrödinger equations. The anharmonic influence of the C=O and hydrogen bond O…H–F stretching vibrations, as well as of librational vibrations of monomers, on the spectral parameters of the strongest ν(H–F) absorption band of trimer was studied. DOI: 10.1134/S0030400X17060042

U2 - 10.1134/S0030400X17060042

DO - 10.1134/S0030400X17060042

M3 - Article

VL - 122

SP - 851

EP - 858

JO - OPTICS AND SPECTROSCOPY

JF - OPTICS AND SPECTROSCOPY

SN - 0030-400X

IS - 6

ER -