Computational Studies Onmolecular Structure Of Ch3cho•••Hx(X=F, Cl) Complexes

In this work, the optimal geometries, charge distribution, bond energies, harmonic and anharmonic spectral parameters of hydrogen-bonded CH3CHO•••HX (X= F, Cl) complexes were calculated using non-empirical (ab initio) calculations based on the MP2/6-311++G(3df,3pd) set of functions. In the formation of heterodimers, changes in the frequency and intensity of monomeric vibrations were investigated.