Finite temperature quantum statistics of H$_3^+$ molecular ion

Details Finite temperature quantum statistics of H$_3^+$ molecular ion Finite temperature quantum statistics of H$_3^+$ molecular ion

2010-05-11

arxiv.org/abs/1005.1813v1

The Journal of Chemical Physics 133, 044312 (2010)

Physics

Quantum Physics

submitted to the Journal of Chemical Physics

Scientific paper

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 is 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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