Ground state potential energy surface of HNS-NSH systems: A density functional study

Abstract

Density functional theory (DFT) calculations have been made to study the potential energy surface of HNS system. Calculated equilibrium geometries of HNS, NSH and the transition state (TS) are in good agreement with the results of other high level <i>ab-initio </i> studies. HNS is predicted to be more stable than NSH (25 kcal mol^-1). The energy barrier for the isomerization of HNS to NSH is predicted to be 70 kcal mol^-1. Calculated atomization energies, vibrational frequencies, and zero point vibrational energies are in excellent agreement with other estimates. The adequacy of the functional used, here has also been tested by examining the results for HCN-HNC systems for which both experimental and high quality <i>ab-initio </i> results are available in the literature.