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

24 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

Access to Document

10.1016/j.chemphys.2020.110692

Cite this

@article{875b112650aa46229cdf8696da52aa44,

title = "Effect of quantum corrections on thermodynamic properties for dimers",

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.",

keywords = "Dimers, Partition function, Quantum correction, Thermodynamics proprieties",

author = "Ridha Horchani and Haikel Jelassi",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = apr,

day = "1",

doi = "10.1016/j.chemphys.2020.110692",

language = "English",

volume = "532",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

}

TY - JOUR

T1 - Effect of quantum corrections on thermodynamic properties for dimers

AU - Horchani, Ridha

AU - Jelassi, Haikel

PY - 2020/4/1

Y1 - 2020/4/1

N2 - 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.

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.

KW - Dimers

KW - Partition function

KW - Quantum correction

KW - Thermodynamics proprieties

UR - http://www.scopus.com/inward/record.url?scp=85079001148&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85079001148&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2020.110692

DO - 10.1016/j.chemphys.2020.110692

M3 - Article

AN - SCOPUS:85079001148

SN - 0301-0104

VL - 532

JO - Chemical Physics

JF - Chemical Physics

M1 - 110692

ER -

Effect of quantum corrections on thermodynamic properties for dimers

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Cite this