Structural study of liquid methylene chloride with reverse Monte Carlo simulation

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Reverse Monte Carlo simulation of liquid methylene chloride has been performed using five independent experimental datasets. The structure of the liquid has been analyzed in detail. Predictions for various total and partial structure factors of liquid methylene chloride has been made on the basis of the simulated configurations. Partial pair correlation functions, orientational correlations, and spatial distributions of the nearest neighbors have been analyzed. It is found that the nearest neighbors can be localized in three different positions around the central molecule. Preferences for both parallel and antiparallel orientations were found among these neighbors. The range of the orientational correlations between the molecules was found to be rather large, extending even to the second coordination shell of the molecules.

Original languageEnglish
Pages (from-to)562-570
Number of pages9
JournalJournal of Chemical Physics
Issue number2
Publication statusPublished - Jul 8 1997

ASJC Scopus subject areas

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

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