Computational investigation of thermodynamic properties of gas phase vanadium nitride using Python.

ABSTRACT: This study examines the thermodynamic characteristics of gas-phase diatomic vanadium nitride (VN(g)) utilizing the Kratzer potential model and Python as the computational tool. By solving the Schrödinger equation for the vibrational energy spectrum, we compute the vibrational partition function, which serves as the foundation for determining essential thermodynamic functions such as heat capacity ([Formula: see text]), entropy ([Formula: see text]), internal energy, and enthalpy. The calculated thermodynamic parameters are juxtaposed with experimental data from the NIST Chemistry WebBook to evaluate the precision of the Kratzer potential in simulating the thermal behavior of diatomic VN(g). Our results indicate that the Kratzer potential serves as a dependable approximation for the thermod

SUBMITTER: Yame MP 

PROVIDER: S-EPMC12475087 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature