Affiliation:
1. Theoretical Chemistry, Leibniz University Hannover, Callinstr. 3A, 30167 Hannover, Germany
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.
Funder
Leibniz University of Hannover at the LUIS
Reference26 articles.
1. Unified Approach for Molecular Dynamics and Density-Functional Theory;Car;Phys. Rev. Lett.,1985
2. Marx, D., and Hutter, J. (2009). Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, Cambridge University Press.
3. Ammonia, water, and hydrogen: Can nuclear motion be described classically?;Frank;Int. J. Quantum Chem.,2020
4. Classical motion of the nuclei in a molecule: A concept without alternatives;Frank;Chem. Select,2020
5. Deterministic quantum mechanics: The role of the Maxwell-Boltzmann distribution;Rudolph;Int. J. Quantum Chem.,2021
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