Calculation of spectroscopic parameters of hydrogen and halogen bounded CH3CHO···HF and CH3COH···FH complexes

Abstract

In this work, equilibrium geometry, bond energy, harmonic and anharmonic spectral parameters of the monomers of CH3CHO, HF molecules and CH3CHO···HF, CH3COH···FH complexes were calculated using the set of bases MP2/6-311++G(3df, 3pd). Anharmonic calculations were performed using second-order vibration theory. The binding energies of CH3CHO ··· HF and CH3COH ··· FH complexes are 10.1 kcal/mol and 1.7 kcal/mol, respectively.