Quantum-mechanical study of energies, structures and vibrational spectra of the HF complexed with dimethyl ether

摘要: Abstract Interaction energies, geometry and vibrational frequencies of the gas-phase HF-dimethyl ether complex were obtained using quantum-chemical methods. Equilibrium vibrationally averaged geometries, harmonic anharmonic wavenumbers calculated second-order perturbation theory procedures with B3LYP, B2PLYP-D MP2 methods 6-311++G(2df, 2pd) basis set. Quantum-mechanical model describing anharmonic-type couplings within hydrogen bond was used to explain broadening, fine structure temperature dependence F H stretching IR absorption bands as effect formation. Simulations rovibrational performed for different temperatures. The results compared experimental spectra.