Car-Parrinello molecular dynamics and density functional theory simulations of infrared spectra for acetic acid monomers and cyclic dimers

摘要

Acetic acid monomer, dimer and its deuterated analogue have been studied using ab initio Car-Parrinello molecular dynamics (CPMD). Full geometry optimization has been carried out in the gas phase in order to obtain minimum structures and hydrogen bonding properties. The results show a good agreement with the available experimental data. Infrared spectrum has been calculated and comparative vibrational analysis has been performed. CPMD vibrational results appear to be in a qualitative agreement with the experimental ones. (C) 2009 Elsevier B. V. All rights reserved.