Schäfer, Sascha ; Heiles, Sven ; Schäfer, Rolf (2024)
On the dipole moment distribution of rigid symmetric rotors.
In: Journal of Chemical Physics, 161 (4)
doi: 10.1063/5.0217110
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The properties of dipolar molecules in electric fields have been studied for a long time. Their description often requires extensive numerical simulations, and only a limited number of analytically solvable models are known so far. Here, we derive an expression for the dipole probability density function of polar rigid symmetric rotors in the limit of high rotational temperatures and low electric field strengths, starting from the moment sequence of the probability distribution. Deviations of the distribution due to the non-spherical shape of the rotors are discussed in detail. In addition, it is demonstrated that there is a general connection between the average dipole moment of a thermal ensemble of rigid rotors in the high-temperature limit and the average dipole moment of an ensemble adiabatically entering the electric field.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Schäfer, Sascha ; Heiles, Sven ; Schäfer, Rolf |
| Art des Eintrags: | Bibliographie |
| Titel: | On the dipole moment distribution of rigid symmetric rotors |
| Sprache: | Englisch |
| Publikationsjahr: | 28 Juli 2024 |
| Verlag: | AIP Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Chemical Physics |
| Jahrgang/Volume einer Zeitschrift: | 161 |
| (Heft-)Nummer: | 4 |
| DOI: | 10.1063/5.0217110 |
| Kurzbeschreibung (Abstract): | The properties of dipolar molecules in electric fields have been studied for a long time. Their description often requires extensive numerical simulations, and only a limited number of analytically solvable models are known so far. Here, we derive an expression for the dipole probability density function of polar rigid symmetric rotors in the limit of high rotational temperatures and low electric field strengths, starting from the moment sequence of the probability distribution. Deviations of the distribution due to the non-spherical shape of the rotors are discussed in detail. In addition, it is demonstrated that there is a general connection between the average dipole moment of a thermal ensemble of rigid rotors in the high-temperature limit and the average dipole moment of an ensemble adiabatically entering the electric field. |
| ID-Nummer: | Artikel-ID: 044312 |
| Fachbereich(e)/-gebiet(e): | DFG-Sonderforschungsbereiche (inkl. Transregio) DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche 07 Fachbereich Chemie 07 Fachbereich Chemie > Eduard Zintl-Institut 07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 1487: Eisen, neu gedacht! |
| Hinterlegungsdatum: | 06 Aug 2024 05:58 |
| Letzte Änderung: | 06 Aug 2024 11:39 |
| PPN: | 520383060 |
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