The role of torsional motion on the properties of propiolic acid and its H/D isotopic analogs: A density functional study using SCTST and a full anharmonic VPT2 model

The effect of torsional motion on the thermodynamic and kinetic properties of propiolic acid has been studied using density functional theory in conjugation with second order vibrational perturbation theory (VPT2) and semiclassical transition state theory (SCTST). In order to compute the partition functions, the density of states which forms the essential link between the properties of system and the partition functions, were determined by using Wang-Landau algorithm. By using the density of states and the partition functions, the thermodynamic and kinetic properties of the system have been determined.