Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+

Argon compounds play an important role in the mass spectrometry with inductively coupled plasma and other applications. At the same time, there is a little knowledge of their electronic terms and thermodynamic functions due to the complexity of experimental observations. In this work, the ab initio simulations are performed to obtain the interatomic interaction potentials for the ground and excited states of ArN and ArN+. Using these potentials, the vibrational-rotational partition functions and thermodynamic properties in the gas phase are calculated for these molecules at the temperature range of 298.15-10,000 K. The errors of the thermodynamic functions associated with the approximation of interatomic interaction potentials are estimated.

Automated summary

In this study, ab initio simulations were conducted to obtain the interatomic interaction potentials for ArN and ArN+ in both ground and excited states. These potentials were then used to calculate the vibrational-rotational partition functions and thermodynamic properties of these molecules in the gas phase at temperatures ranging from 298.15 to 10,000 K. The errors associated with the approximation of interatomic interaction potentials were also estimated for the thermodynamic functions.