Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia

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Authors

  • Irmgard Frank
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Details

Original languageEnglish
Pages (from-to)287-294
Number of pages8
JournalHydrogen
Volume4
Issue number2
Publication statusPublished - 15 May 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.

Keywords

    Car–Parrinello molecular dynamics, classical nuclear motion, spectra

ASJC Scopus subject areas

Cite this

Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia. / Frank, Irmgard.
In: Hydrogen, Vol. 4, No. 2, 15.05.2023, p. 287-294.

Research output: Contribution to journalArticleResearchpeer review

Frank I. Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia. Hydrogen. 2023 May 15;4(2):287-294. doi: 10.3390/hydrogen4020020
Frank, Irmgard. / Nuclear Motion Is Classical : Spectra of Hydrogen Chloride and Ammonia. In: Hydrogen. 2023 ; Vol. 4, No. 2. pp. 287-294.
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