Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster

Autor:	Irmgard Frank
Jazyk:	angličtina
Rok vydání:	2023
Předmět:	classical nuclear motion spectra Car–Parrinello molecular dynamics Organic chemistry QD241-441
Zdroj:	Molecules, Vol 28, Iss 18, p 6454 (2023)
Druh dokumentu:	article
ISSN:	1420-3049
DOI:	10.3390/molecules28186454
Popis:	The assumption that nuclear motion is classical explains many phenomena. The problems of Schrödinger’s cat and the EPR paradoxon do not exist in a perfectly deterministic theory. All it needs is to describe nuclear motion classically right from the beginning. To establish this simple idea, it must be tested for as many examples as possible. In the present paper, we use ab initio molecular dynamics to investigate the infrared spectrum of a ‘magic’ protonated water cluster H3O+(H2O)20 which exhibits some features that were believed to afford a quantum treatment of nuclear motion. The role of the temperature in contrast to a quantum mechanical description is discussed.
Databáze:	Directory of Open Access Journals
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