Ammonia, water, and hydrogen: Can nuclear motion be described classically?

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Frank, I.; Genuit, S.; Matz, F.; Oschinski, H.: Ammonia, water, and hydrogen: Can nuclear motion be described classically?. In: International Journal of Quantum Chemistry 120 (2020), Nr. 7, e26142. DOI: https://doi.org/10.1002/qua.26142

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Sum total of downloads: 79




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Abstract: 
The hypothesis that nuclear motion can be described classically has been tested for several critical systems. We investigate the inversion of ammonia and the heat capacities of water and hydrogen. We use conventional ab initio molecular dynamics, which describes nuclear motion classically and the electron cloud using density functional theory. Ammonia inversion is described perfectly by the tunneling of the p orbital through the molecular plane. Nuclear tunneling is not needed to describe this phenomenon. While the investigation of heat capacities is hampered by the brief simulation times and limited system sizes, we can nevertheless make some qualitative statements. Indeed, the heat capacity can be frozen out in molecular dynamics simulations of solids, and hence, a quantized description is not required. © 2019 The Authors. International Journal of Quantum Chemistry published by Wiley Periodicals, Inc.
License of this version: CC BY 4.0 Unported
Document Type: Article
Publishing status: publishedVersion
Issue Date: 2020
Appears in Collections:Naturwissenschaftliche Fakultät

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pos. country downloads
total perc.
1 image of flag of Germany Germany 43 54.43%
2 image of flag of United States United States 15 18.99%
3 image of flag of China China 8 10.13%
4 image of flag of Netherlands Netherlands 4 5.06%
5 image of flag of Indonesia Indonesia 2 2.53%
6 image of flag of France France 2 2.53%
7 image of flag of Vietnam Vietnam 1 1.27%
8 image of flag of Taiwan Taiwan 1 1.27%
9 image of flag of Malaysia Malaysia 1 1.27%
10 image of flag of United Kingdom United Kingdom 1 1.27%
    other countries 1 1.27%

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