Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer

Han Myoung Lee, Seung Bum Suh, Jin Yong Lee, P. Tarakeshwar, Kwang S. Kim

Research output: Contribution to journalArticle

291 Scopus citations

Abstract

The molecular structures, binding energies, thermodynamic quantities, vibrational spectra, and electronic properties of water clusters from monomers to decamers were investigated. The zero-point vibrational effects of water clusters with dangling H atoms on the conformational stability by the O-H flapping or proton tunneling was approximately 0.5 kcal/mol. Results exhibited the monocyclic structures of water clusters from trimer to pentamer.

Original languageEnglish (US)
Pages (from-to)9759-9772
Number of pages14
JournalJournal of Chemical Physics
Volume112
Issue number22
DOIs
StatePublished - Jan 1 2000
Externally publishedYes

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ASJC Scopus subject areas

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

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