On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner–Kirkwood Corrected Partition Functions of Diatomic Molecules
The vibrational and rovibrational partition functions of diatomic molecules are considered in the regime of intermediate temperatures. The low temperatures are those at which the harmonic oscillator approximation is appropriate, and the high temperatures are those at which classical partition functi...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-07-01
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| Series: | Entropy |
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| Online Access: | https://www.mdpi.com/1099-4300/22/8/853 |
| _version_ | 1797560606794973184 |
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| author | Marcin Buchowiecki |
| author_facet | Marcin Buchowiecki |
| author_sort | Marcin Buchowiecki |
| collection | DOAJ |
| description | The vibrational and rovibrational partition functions of diatomic molecules are considered in the regime of intermediate temperatures. The low temperatures are those at which the harmonic oscillator approximation is appropriate, and the high temperatures are those at which classical partition function (with Wigner–Kirkwood correction) is applicable. The complementarity of the harmonic oscillator and classical integration over the phase space approaches is investigated for the CO and H<inline-formula><math display="inline"><semantics><msubsup><mrow></mrow><mrow><mn>2</mn></mrow><mo>+</mo></msubsup></semantics></math></inline-formula> molecules showing that those two approaches are complementary in the sense that they smoothly overlap. |
| first_indexed | 2024-03-10T18:03:05Z |
| format | Article |
| id | doaj.art-59c5124a5101428ea27b1f227f73d7c9 |
| institution | Directory Open Access Journal |
| issn | 1099-4300 |
| language | English |
| last_indexed | 2024-03-10T18:03:05Z |
| publishDate | 2020-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Entropy |
| spelling | doaj.art-59c5124a5101428ea27b1f227f73d7c92023-11-20T08:41:47ZengMDPI AGEntropy1099-43002020-07-0122885310.3390/e22080853On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner–Kirkwood Corrected Partition Functions of Diatomic MoleculesMarcin Buchowiecki0Insitute of Physics, University of Szczecin, Wielkopolska 15 St, 70-451 Szczecin, PolandThe vibrational and rovibrational partition functions of diatomic molecules are considered in the regime of intermediate temperatures. The low temperatures are those at which the harmonic oscillator approximation is appropriate, and the high temperatures are those at which classical partition function (with Wigner–Kirkwood correction) is applicable. The complementarity of the harmonic oscillator and classical integration over the phase space approaches is investigated for the CO and H<inline-formula><math display="inline"><semantics><msubsup><mrow></mrow><mrow><mn>2</mn></mrow><mo>+</mo></msubsup></semantics></math></inline-formula> molecules showing that those two approaches are complementary in the sense that they smoothly overlap.https://www.mdpi.com/1099-4300/22/8/853vibrational partition functionrovibrational partition functionWigner–Kirkwood expansion |
| spellingShingle | Marcin Buchowiecki On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner–Kirkwood Corrected Partition Functions of Diatomic Molecules Entropy vibrational partition function rovibrational partition function Wigner–Kirkwood expansion |
| title | On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner–Kirkwood Corrected Partition Functions of Diatomic Molecules |
| title_full | On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner–Kirkwood Corrected Partition Functions of Diatomic Molecules |
| title_fullStr | On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner–Kirkwood Corrected Partition Functions of Diatomic Molecules |
| title_full_unstemmed | On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner–Kirkwood Corrected Partition Functions of Diatomic Molecules |
| title_short | On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner–Kirkwood Corrected Partition Functions of Diatomic Molecules |
| title_sort | on the complementarity of the harmonic oscillator model and the classical wigner kirkwood corrected partition functions of diatomic molecules |
| topic | vibrational partition function rovibrational partition function Wigner–Kirkwood expansion |
| url | https://www.mdpi.com/1099-4300/22/8/853 |
| work_keys_str_mv | AT marcinbuchowiecki onthecomplementarityoftheharmonicoscillatormodelandtheclassicalwignerkirkwoodcorrectedpartitionfunctionsofdiatomicmolecules |