IntRotPy: A Fast Routine for Calculation of the Thermodynamic Data from the Internal Rotation Motion.

Vol 2, 2023 - 163295
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Abstract

This work presents a Python code that calculates the partition function for the Internal Rotation around a single bond from a previously calculated Potential Energy Surface. After that, the entropy and internal energy are calculated, improving the molecular Free Gibbs Energy values. One advantage of this procedure is the relatively fast calculation of these properties at a low computational cost.

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Institutions
  • 1 Universidade Federal da Bahia / Instituto de Quimica / Departamento de Físico-Química
Track
  • Development and/or implementation of Method/Theory
Keywords
Internal Rotation; Statistical Thermodynamics; Python; Density Functional Theory