Quantum-mechanical study of energies, structures and vibrational spectra of the HF complexed with dimethyl ether
| Autor: | Takahito Nakajima, Marek J. Wójcik, Mateusz Z. Brela, Marek Boczar, Łukasz Boda |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Hydrogen bond Anharmonicity General Physics and Astronomy 02 engineering and technology Rotational–vibrational spectroscopy 010402 general chemistry 021001 nanoscience & nanotechnology Hydrogen fluoride 01 natural sciences Molecular physics Spectral line 0104 chemical sciences chemistry.chemical_compound chemistry Dimethyl ether Physics::Chemical Physics Physical and Theoretical Chemistry Perturbation theory 0210 nano-technology Basis set |
| Zdroj: | Chemical Physics Letters. 731:136590 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2019.07.018 |
| Popis: | Interaction energies, geometry and vibrational frequencies of the gas-phase HF-dimethyl ether complex were obtained using quantum-chemical methods. Equilibrium and vibrationally averaged geometries, harmonic and anharmonic wavenumbers of the complex were calculated using second-order perturbation theory procedures with B3LYP, B2PLYP-D and MP2 methods with 6-311++G(2df, 2pd) basis set. Quantum-mechanical model describing anharmonic-type vibrational couplings within hydrogen bond was used to explain broadening, fine structure and temperature dependence of the F H stretching IR absorption bands as effect of hydrogen bond formation. Simulations of the rovibrational structure of the F H stretching bands were performed for different temperatures. The results were compared with experimental spectra. |
| Databáze: | OpenAIRE |
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