Path integral molecular dynamics simulation of quasi-free rotational motion of CO doped in a large para-hydrogen cluster

Yoshihiko Mizumoto, Yukiyoshi Ohtsuki

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Path integral molecular dynamics simulation is used to study the rotational motion of a CO molecule doped in a large para-hydrogen (p-H2) cluster. The quasi-free rotational motion of CO in a p-H2 cluster with a reduced rotational constant is derived from the imaginary-time orientational correlation functions, and is in good agreement with recent experimental observations. We attribute the reduced rotational constant to the low-viscous fluid-like behavior of the host p-H2 cluster.

Original languageEnglish
Pages (from-to)304-307
Number of pages4
JournalChemical Physics Letters
Volume501
Issue number4-6
DOIs
Publication statusPublished - 2011 Jan 7

ASJC Scopus subject areas

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

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