Details
| Original language | English |
|---|---|
| Pages (from-to) | 287-294 |
| Number of pages | 8 |
| Journal | Hydrogen |
| Volume | 4 |
| Issue number | 2 |
| Publication status | Published - 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
- Energy(all)
- Energy (miscellaneous)
- Engineering(all)
- Engineering (miscellaneous)
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In: Hydrogen, Vol. 4, No. 2, 15.05.2023, p. 287-294.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Nuclear Motion Is Classical
T2 - Spectra of Hydrogen Chloride and Ammonia
AU - Frank, Irmgard
N1 - Funding Information: Part of the calculations were performed on the local cluster of the Leibniz University of Hannover at the LUIS.
PY - 2023/5/15
Y1 - 2023/5/15
N2 - 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.
AB - 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.
KW - Car–Parrinello molecular dynamics
KW - classical nuclear motion
KW - spectra
UR - http://www.scopus.com/inward/record.url?scp=85172799348&partnerID=8YFLogxK
U2 - 10.3390/hydrogen4020020
DO - 10.3390/hydrogen4020020
M3 - Article
VL - 4
SP - 287
EP - 294
JO - Hydrogen
JF - Hydrogen
SN - 2673-4141
IS - 2
ER -