: Understanding the temperature and pressure role of HCN→HNC isomerization as well as vibrational and rotational energies of these species
: Abdelilah Benallou
: Volume 4 (2017)
: The optimum geometries of HCN, HNC and the transition state connecting them (CHN) have been determined at the DFT (density functional theory) levels of theory. Energy differences of different temperature and pressure were evaluated using the DFT method in conjunction with 6-311++g(d,p) basis sets. The most appropriate temperature of HCN/HNC isomerization is more than 298K, thus in this temperature, the activation energies have been diminished and HCN becomes less stable compared to HNC isomer, therefore the pressure effect on the isomerization process is negligible. Equally vibrational and rotational energies are proportional augmented with respect to the temperature.