Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • Erik Rohloff
  • Dominik A. Rudolph
  • Onno Strolka
  • Irmgard Frank
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Details

OriginalspracheEnglisch
Aufsatznummere26902
FachzeitschriftInternational Journal of Quantum Chemistry
Jahrgang122
Ausgabenummer12
PublikationsstatusVeröffentlicht - 27 Apr. 2022

Abstract

Is a classical description of nuclear motion sufficient when describing chemical reactions and spectra? This question is interesting because many researchers use a classical description of nuclear motion in molecular dynamics simulations. The present paper investigates some phenomena that were previously attributed to nuclear quantum effects. The question is if these phenomena can be modeled with traditional Car–Parrinello molecular dynamics, that is, with a method which treats nuclear motion classically and which is widely applied to the simulation of chemical reactions and spectra. We find that for the investigated system no additional paradigm is needed for describing chemical reactions. The special reactivity observed for carbenes can be attributed to the special environment represented by a noble gas matrix and to an additional transition state that was not considered before. Also the infrared spectrum of porphycene is perfectly modeled by traditional Car–Parrinello molecular dynamics. More studies are necessary to decide to what extent classical nuclear motion can replace the quantum mechanical description.

ASJC Scopus Sachgebiete

Zitieren

Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases? / Rohloff, Erik; Rudolph, Dominik A.; Strolka, Onno et al.
in: International Journal of Quantum Chemistry, Jahrgang 122, Nr. 12, e26902, 27.04.2022.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Rohloff E, Rudolph DA, Strolka O, Frank I. Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases? International Journal of Quantum Chemistry. 2022 Apr 27;122(12):e26902. doi: 10.1002/qua.26902
Rohloff, Erik ; Rudolph, Dominik A. ; Strolka, Onno et al. / Classical nuclear motion : Does it fail to explain reactions and spectra in certain cases?. in: International Journal of Quantum Chemistry. 2022 ; Jahrgang 122, Nr. 12.
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AU - Strolka, Onno

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