Density functional theory simulations of molecules

2019-07-18T13:20:55Z (GMT) by Edoardo Paluan
The aim of the task was to investigate the Diazene (N2H2) and P(OH)5 molecules and to analyse the changes occurring to their structures when the number of electrons surrounding them also changes. Density Functional Theory (DFT) simulations were used in a bid to study the behavior of the molecules; DFT allows understanding the quantum mechanical effects experienced by materials due to the presence of electrons. Figure 1 shows the cis- form of the diazene molecule and the P(OH)5 molecule.