Quantum correction to thermodynamic properties of Li_2, Na_2 and Cs_2 dimers

TL;DR

This paper computes quantum corrections to thermodynamic properties of Li_2, Na_2, and Cs_2 dimers using an improved Manning-Rosen potential, highlighting differences from classical predictions.

Contribution

It introduces a numerical method to calculate quantum corrections to thermodynamic functions of diatomic molecules with an improved potential model.

Findings

Quantum corrections significantly affect thermodynamic properties.

Comparison shows notable differences between quantum and classical results.

Method provides a detailed understanding of quantum effects in molecular thermodynamics.

Abstract

We have calculated the quantum correction(QC) in the vibrational partition function and thermodynamic state functions, e.g., internal energy, specific heat, free energy and entropy by using improved Manning-Rosen(MR) potential for Li_2, Na_2 and Cs_2 dimers numerically using Mathematica. Expression for classical partition function calculated using Poisson summation formula and a closed expression in the form of error function is calculated. The change in the partition function and thermodynamic properties with addition of quantum correction are discussed in detail and then compared with their classical counterpart.