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

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 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.

submitted to the Journal of Chemical Physics

References in corpus (4)

• Chemical probing spectroscopy of H3+ above the barrier to linearity
• The Upper Atmosphere of HD17156b
• Thermal dissociation of dipositronium: path integral Monte Carlo approach
• Hydrogen molecule ion: Path integral Monte Carlo approach

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• Static field-gradient polarizabilities of small atoms and molecules in finite temperature
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