On the exclusion of the negative contribution to the molecular partition function

The article presents classical mechanics approach to thermodynamic properties of molecules at high temperatures which is based on a specific realisation of the idea of excluded volume and in the end avoids the use of second virial coefficient (in contrary to other approaches). The aim of this approa...

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Bibliographic Details
Published in:Molecular physics 2019-07, Vol.117 (13), p.1640-1644
Main Author: Buchowiecki, Marcin
Format: Article
Language:English
Subjects:
bound states
Classical mechanics
excluded volume
hard spheres model
Molecular partition function
Partitions
Partitions (mathematics)
repulsive interaction
Resonance scattering
Thermodynamic properties
Virial coefficients
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Summary:The article presents classical mechanics approach to thermodynamic properties of molecules at high temperatures which is based on a specific realisation of the idea of excluded volume and in the end avoids the use of second virial coefficient (in contrary to other approaches). The aim of this approach is to remove the negative contribution to the molecular partition function. The influence of the negative part on the partition function is investigated for the ground state of Na molecule. The full molecular partition functions (with bound, resonance and scattering contributions) are compared with the ones with negative contribution excluded. Additionally the applicability of the hard spheres repulsion is investigated and the comparison with an exact free (scattering) contribution is made.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2018.1552802