Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • Irmgard Frank
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Details

OriginalspracheEnglisch
Seiten (von - bis)287-294
Seitenumfang8
FachzeitschriftHydrogen
Jahrgang4
Ausgabenummer2
PublikationsstatusVeröffentlicht - 15 Mai 2023

Abstract

The concept of classical nuclear motion is extremely successful in describing motion at the atomic scale. In describing chemical reactions, it is even far more convincing than the picture obtained by using the Schrödinger equation for time development. However, this theory must be subject to critical tests. In particular, it must be checked if vibrational and rotational spectra are obtained correctly. Particularly critical are the spectra of small molecules containing the light hydrogen atom, since they have a distinctive rotational structure. The present study presents computations of the spectra of ammonia and hydrogen chloride using ab initio molecular dynamics, that is, by describing nuclear motion classically.

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Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia. / Frank, Irmgard.
in: Hydrogen, Jahrgang 4, Nr. 2, 15.05.2023, S. 287-294.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Frank I. Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia. Hydrogen. 2023 Mai 15;4(2):287-294. doi: 10.3390/hydrogen4020020
Frank, Irmgard. / Nuclear Motion Is Classical : Spectra of Hydrogen Chloride and Ammonia. in: Hydrogen. 2023 ; Jahrgang 4, Nr. 2. S. 287-294.
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