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Updated: Jun 10, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Finite temperature quantum statistics of H(3) (+) molecular ion
Ilkka Kylänpää1, Tapio T Rantala
1Department of Physics, Tampere University of Technology, P.O. Box 692, Tampere FI-33101, Finland. ilkka.kylanpaa@tut.fi
Abstract:
Full quantum statistical NVT simulation of the five-particle system H(3) (+) has been carried out using the path integral Monte Carlo method. Structure and energetics are evaluated as a function of temperature up to the thermal dissociation limit. The weakly density dependent dissociation temperature is found to be around 4000 K. Contributions from the quantum dynamics and thermal motion are sorted out by comparing differences between simulations with quantum and classical nuclei. The essential role of the quantum description of the protons is established.
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