Details
| Original language | English |
|---|---|
| Article number | 6454 |
| Pages (from-to) | 6454 |
| Journal | MOLECULES |
| Volume | 28 |
| Issue number | 18 |
| Publication status | Published - 6 Sept 2023 |
Abstract
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 H (Formula presented.) O (Formula presented.) (H (Formula presented.) O) (Formula presented.) 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.
Keywords
- Car–Parrinello molecular dynamics, classical nuclear motion, spectra
ASJC Scopus subject areas
- Pharmacology, Toxicology and Pharmaceutics(all)
- Drug Discovery
- Chemistry(all)
- Analytical Chemistry
- Chemistry(all)
- Chemistry (miscellaneous)
- Biochemistry, Genetics and Molecular Biology(all)
- Molecular Medicine
- Chemistry(all)
- Physical and Theoretical Chemistry
- Pharmacology, Toxicology and Pharmaceutics(all)
- Pharmaceutical Science
- Chemistry(all)
- Organic Chemistry
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In: MOLECULES, Vol. 28, No. 18, 6454, 06.09.2023, p. 6454.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster
AU - Frank, Irmgard
N1 - Part of the calculations were performed on the local cluster of the Leibniz University of Hannover at the LUIS, project number 424969120.
PY - 2023/9/6
Y1 - 2023/9/6
N2 - 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 H (Formula presented.) O (Formula presented.) (H (Formula presented.) O) (Formula presented.) 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.
AB - 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 H (Formula presented.) O (Formula presented.) (H (Formula presented.) O) (Formula presented.) 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.
KW - Car–Parrinello molecular dynamics
KW - classical nuclear motion
KW - spectra
UR - http://www.scopus.com/inward/record.url?scp=85172769329&partnerID=8YFLogxK
U2 - 10.3390/molecules28186454
DO - 10.3390/molecules28186454
M3 - Article
VL - 28
SP - 6454
JO - MOLECULES
JF - MOLECULES
SN - 1420-3049
IS - 18
M1 - 6454
ER -