The structure and dynamics of doubly occupied Ar hydrate

Hidenosuke Itoh, John S. Tse, Katsuyuki Kawamura

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

A series of molecular dynamics (MD) calculations of Ar hydrate were carried out to investigate the structure and dynamics of doubly occupied Ar hydrate. It was found that the cubic structure is distorted in doubly occupied Ar hydrates. In N2 hydrate double occupancy in the large cages preceded the full occupation of the small cages.

Original languageEnglish
Pages (from-to)9414-9420
Number of pages7
JournalJournal of Chemical Physics
Volume115
Issue number20
DOIs
Publication statusPublished - Nov 22 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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