Prediction of vibrational spectrum and thermodynamic properties for phosphorus mononitride.

Abstract

In this work, an accurate potential energy curve (PEC) for the ground electronic state of phosphorus mononitride (PN) molecule has been determined from a variationally improved Hulburt-Hirschfelder (VIHH) oscillator model in conjunction with the experimental spectral constants (D_e,ω_e,ω_ex_e,B_e,α_e,r_e). We have numerically solved the Schrödinger equation for the VIHH potential using the LEVEL program, obtaining the pure vibrational spectrum that converges to the dissociation limit. In addition, the partition functions of PN molecule are calculated using the full rovibrational energies. Ultimately, thermodynamic properties like molar heat capacity, entropy, enthalpy, and Gibbs free energy were calculated for the PN molecule and show good agreement with those data from the NIST (National Institute of Standards and Technology) database.