Effect of quantum corrections on thermodynamic properties for dimers

Ridha Horchani; Haikel Jelassi

doi:10.1016/j.chemphys.2020.110692

Effect of quantum corrections on thermodynamic properties for dimers

Ridha Horchani^*, Haikel Jelassi

^*Corresponding author for this work

Physics

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

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 20^th order are discussed and then compared with their classical counterpart.

Original language	English
Article number	110692
Journal	Chemical Physics
Volume	532
DOIs	https://doi.org/10.1016/j.chemphys.2020.110692
Publication status	Published - Apr 1 2020

Keywords

Dimers
Partition function
Quantum correction
Thermodynamics proprieties

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.chemphys.2020.110692

Cite this

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abstract = "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.",

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AU - Jelassi, Haikel

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AB - 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.

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KW - Partition function

KW - Quantum correction

KW - Thermodynamics proprieties

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Effect of quantum corrections on thermodynamic properties for dimers

Abstract

Keywords

ASJC Scopus subject areas

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