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

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

Research output: Contribution to journalArticle

289 Citations (Scopus)

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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Vibrational spectra
Electronic properties
vibrational spectra
monomers
Monomers
Water
electronics
water
flapping
trimers
Binding energy
Molecular structure
energy
Protons
molecular structure
binding energy
Thermodynamics
Atoms
thermodynamics
protons

ASJC Scopus subject areas

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

Cite this

Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer. / Lee, Han Myoung; Suh, Seung Bum; Lee, Jin Yong; Pilarisetty, Tarakeshwar; Kim, Kwang S.

In: Journal of Chemical Physics, Vol. 112, No. 22, 01.01.2000, p. 9759-9772.

Research output: Contribution to journalArticle

Lee, Han Myoung ; Suh, Seung Bum ; Lee, Jin Yong ; Pilarisetty, Tarakeshwar ; Kim, Kwang S. / Structures, energies, vibrational spectra, and electronic properties of water monomer to decamer. In: Journal of Chemical Physics. 2000 ; Vol. 112, No. 22. pp. 9759-9772.
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