Effect of quantum corrections on thermodynamic properties for dimers

•We present quantum correction of the vibrational partition function for the improved Rosen-Morse potential of cesium molecules.•Effect of high order of quantum correction is shown.•Behaviors of the thermodynamic functions at small temperature for cesium molecule are discussed. We have calculated th...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics 2020-04, Vol.532, p.110692, Article 110692
Main Authors: Horchani, Ridha, Jelassi, Haikel
Format: Article
Language:English
Subjects:
Dimers
Partition function
Quantum correction
Thermodynamics proprieties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:•We present quantum correction of the vibrational partition function for the improved Rosen-Morse potential of cesium molecules.•Effect of high order of quantum correction is shown.•Behaviors of the thermodynamic functions at small temperature for cesium molecule are discussed. We have calculated the effect of quantum correction (QC) on the vibrational partition function by using improved Rosen-Morse potential for Cs2 molecules. The related thermodynamics properties i.e vibrational mean energy, vibrational specific heat, vibrational free energy and vibrational entropy are derived. The change in the partition function and thermodynamic properties by adding quantum corrections up to 20th order are discussed and then compared with their classical counterpart.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2020.110692