Extra electron in (H 2O) 24 - cluster isomers: A theoretical study

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Abstract

A study on (H 2O_ - 24 isomers was carried out using the Becke-3-parameter density functional theory and Lee-Yang-Parr correlation functional (B3LYP) and 6-311++G basis set. The vertical electron dissociation energies (VDE) of the isomers were found to be 1.353, 0.404 and 0.258 eV. It was observed that increasing the cluster size and the VDE values, the excess electron is expected to remain closer to the cluster. It was also found that the O-H stretch frequencies were shifted to smaller values when the VDE values were increased in the anionic cluster.

Original languageEnglish (US)
Pages (from-to)280-284
Number of pages5
JournalJournal of Chemical Physics
Volume121
Issue number1
DOIs
StatePublished - Jul 1 2004

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Isomers
isomers
Electrons
dissociation
electrons
Density functional theory
energy
density functional theory

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "A study on (H 2O_ - 24 isomers was carried out using the Becke-3-parameter density functional theory and Lee-Yang-Parr correlation functional (B3LYP) and 6-311++G basis set. The vertical electron dissociation energies (VDE) of the isomers were found to be 1.353, 0.404 and 0.258 eV. It was observed that increasing the cluster size and the VDE values, the excess electron is expected to remain closer to the cluster. It was also found that the O-H stretch frequencies were shifted to smaller values when the VDE values were increased in the anionic cluster.",
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Extra electron in (H 2O) 24 - cluster isomers : A theoretical study. / Khan, Arshad.

In: Journal of Chemical Physics, Vol. 121, No. 1, 01.07.2004, p. 280-284.

Research output: Contribution to journalArticle

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