English

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

Quantum Physics 2015-05-18 v1

Abstract

Full quantum statistical NVTNVT simulation of the five-particle system H3+_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 40004000 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.

Keywords

Cite

@article{arxiv.1005.1813,
  title  = {Finite temperature quantum statistics of H$_3^+$ molecular ion},
  author = {Ilkka Kylänpää and Tapio T. Rantala},
  journal= {arXiv preprint arXiv:1005.1813},
  year   = {2015}
}

Comments

submitted to the Journal of Chemical Physics