Trimers formed by methyl formate with hydrogen fluoride: Structures, energetics, and infrared absorption spectra

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作   者：

Bulychev, V. P.;  Buturlimova, M. V.; 

作者机构：

Saint Petersburg University Faculty of Physics; 

关键词：

Molecular structure;  Anharmonic calculations;  Vibrational spectra;  Methyl formate-hydrogen fluoride trimers;  Hydrogen bond; 

期刊名称：

Chemical Physics

i s s n：

0301-0104

年卷期：

2025 年 589 卷

页   码：

摘   要：

Equilibrium nuclear configurations of three stable HCOOCH3 center dot center dot center dot(HF)2 trimers are calculated in the MP2/aug-ccpVTZ approximation with the basis set superposition error taken into account. Anharmonic values of frequencies and intensities for infrared absorption bands are computed with the help of a second-order perturbation theory. The changes in the structural and spectral parameters upon formation of trimers are examined by comparing the results obtained for the trimers with analogous parameters of dimers and isolated molecules calculated earlier in the same approximation. Cooperativity of H-bonding effects in trimers and the correlations between the intramolecular and intermolecular charge transfer, the structural and spectral changes upon formation of trimers are analyzed. The frequency and intensity values are predicted for sufficiently strong absorption bands, which can be used to detect these trimers by spectroscopic methods.