Ab Initio Study of The Solvent Effects on the Electronic and Vibrational Properties of Formic Acid Molecules

摘要

Density Function Theory ( DFT ) method was achieved by studying solvent effect such as water and ethanol on the electronic and vibrational spectra of formic molecule by using the B3LYP functional and the 6-31G basis set. The optimized structure, energy gap, electron affinity, ionization potential, zero point, Infrared (IR) and UV-Vis spectra were computed. All these properties have been calculated by using Gaussian09 program and Gaussian view 5.08 program according to density function (DFT) method, while the UV-Vis spectra have been computed by using TD-DFT method.