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 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+2 molecules showing that those two approaches are complementary in the sense that they smoothly overlap.

Tytuł
On the complementarity of the harmonic oscillator model and the classical Wigner–Kirkwood corrected partition functions of diatomic molecules
Twórca
Buchowiecki Marcin ORCID: 0000-0002-6789-9108
Słowa kluczowe
vibrational partition function; rovibrational partition function; Wigner–Kirkwood expansion; wibracyjna funkcja rozdziału; rotacyjno-wibracyjna funkcja rozdziału; rozwinięcie Wignera-Kirkwooda
Data
2020
Typ zasobu
artykuł
Identyfikator zasobu
DOI: 10.3390/e22080853
Źródło
Entropy, 2020, vol. 22 iss. 8, [br. s.], 853
Język
angielski
Prawa autorskie
CC BY
Kategorie
Publikacje pracowników US
Data udostępnienia 30 lip 2021, 14:53:09 30 lip 2021, 14:53:09 Publiczny 0