Modelling the structure and vibrational spectra of both water and hydrogen peroxide

ABSTRACT

Both water and hydrogen peroxide were subjected to model study on the basis of both Semi-empirical and Density Functional Theory methods. Geometry optimization and vibrational spectrum have been discussed during the gas to liquid phase transition of water. Furthermore, the symmetric, asymmetric as well as bending bands of water have been compared with those of hydrogen peroxide. Results indicate that there is no change in molecular symmetry for water during this phase transition. In addition, the final heat of formation of hydrogen peroxide has increased more than that of water of both phases