Global potential energy surfaces of water clusters; reaction coordinate and annealing analyses

Akinori Baba, Junji Tanaka, Shinji Saito, Masakazu Matsumoto, Iwao Ohmine

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A global nature of the potential energy surface (PES) of water clusters, (H2O)20 and (H2O)64 was investigated by using a reaction coordinate analysis and an annealing method. It was shown for (H2O)64 that the successive reaction coordinates passing through low energy barriers lead to a deep minimum and the overall potential has so called a funnel structure, similar to PES of a protein folding. On the other hand, the smaller cluster (H2O)20 has the rugged PES of a 'fragile' type, resulting from distinct bond reordering.

Original languageEnglish
Pages (from-to)95-103
Number of pages9
JournalJournal of Molecular Liquids
Volume77
Issue number1-3
Publication statusPublished - Jun 1 1998
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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