Details
| Original language | English |
|---|---|
| Article number | e26142 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 120 |
| Issue number | 7 |
| Publication status | Published - 15 Feb 2020 |
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.
Keywords
- chemical reactions, molecular dynamics
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Physics and Astronomy(all)
- Condensed Matter Physics
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: International Journal of Quantum Chemistry, Vol. 120, No. 7, e26142, 15.02.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Ammonia, water, and hydrogen
T2 - Can nuclear motion be described classically?
AU - Frank, Irmgard
AU - Genuit, Stefanie
AU - Matz, Florian
AU - Oschinski, Hedda
PY - 2020/2/15
Y1 - 2020/2/15
N2 - 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.
AB - 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.
KW - chemical reactions
KW - molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=85077034016&partnerID=8YFLogxK
U2 - 10.1002/qua.26142
DO - 10.1002/qua.26142
M3 - Article
AN - SCOPUS:85077034016
VL - 120
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 1097-461X
IS - 7
M1 - e26142
ER -