Publisher’s Note: "Finite temperature quantum statistics of H-3(+) molecular ion" (vol 133, 044312, 2010)

    Research output: Contribution to journalArticleScientificpeer-review

    Abstract

    Full quantum statistical simulation of the five-particle system 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.
    Original languageEnglish
    Article number099902
    Number of pages5
    JournalJournal of Chemical Physics
    Volume133
    Issue number9
    DOIs
    Publication statusPublished - 7 Sept 2010
    Publication typeA1 Journal article-refereed

    Keywords

    • dissociation
    • finite temperature field theory
    • hydrogen ions
    • molecular configurations
    • molecular electronic states
    • Monte Carlo methods
    • positive ions
    • quantum statistical mechanics

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