Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues.

ABSTRACT: In this work, we calculate the partition functions and thermodynamic quantities of molecular hydrogen isotopologues using the rovibrational energy levels provided by the highly accurate ab initio adiabatic potential energy functions recently determined by Pachucki and Komasa (Pachucki, K.; Komasa, J. J. Chem. Phys. 2014, 141, 224103). The partition functions are calculated by including all bound energy levels of the isotopologues, up to their dissociation limits, plus the quasi-bound levels lying below the centrifugal potential barriers. For the homonuclear isotopologues, H₂, D₂, and T₂, we also determine the partition functions and thermodynamic quantities of the normal mixtures using the statistical treatment recently proposed

SUBMITTER: Zuniga J 

PROVIDER: S-EPMC8543445 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature