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An accurate closed-form expression for the rovibrational partition function of diatomic molecules

Authors :
M.L. Strekalov
Source :
Chemical Physics Letters. 764:138262
Publication Year :
2021
Publisher :
Elsevier BV, 2021.

Abstract

The rovibrational partition function is expressed in terms of analytic functions using summation formula. It is derived for a double series, which represents the rovibrational partition function in quantum statistical mechanics. With the summation formula obtained, the rovibrational partition function of isotonic oscillator is calculated in an analytic form and its temperature dependence is analyzed carefully.

Details

ISSN :
00092614
Volume :
764
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi...........004d4b9b7484e580e887ca487a19a35e