Structural and Spectroscopic Properties of Acetone-Hydrogen Chloride Complex: DFT Study, QTAIM, MEP, ELF, and LOL Analyzes

Annotatsiya

The equilibrium geometry and harmonic and anharmonic vibrational frequencies and intensities of the acetone and hydrogen chloride complex are calculated in the B3LYP/6-311++G(3df,3pd) approximation. The Schrödinger equations are solved using the effects of anharmonic interactions on spectroscopic properties. Anharmonic vibration equations are formed in the normal coordinate space of the complex. Several analyses are also performed. These include QTAIM, MEP, LOL, and ELF analyses.