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

doi:10.1063/1.481613

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

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309 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 language	English (US)
Pages (from-to)	9759-9772
Number of pages	14
Journal	Journal of Chemical Physics
Volume	112
Issue number	22
DOIs	https://doi.org/10.1063/1.481613
State	Published - 2000
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.481613

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

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.",

author = "Lee, {Han Myoung} and Suh, {Seung Bum} and Lee, {Jin Yong} and P. Tarakeshwar and Kim, {Kwang S.}",

year = "2000",

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language = "English (US)",

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AU - Lee, Han Myoung

AU - Suh, Seung Bum

AU - Lee, Jin Yong

AU - Tarakeshwar, P.

AU - Kim, Kwang S.

PY - 2000

Y1 - 2000

N2 - 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.

AB - 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.

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

Abstract

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