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

Arshad Khan

doi:10.1063/1.1758692

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

Arshad Khan

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33 Scopus citations

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 language	English (US)
Pages (from-to)	280-284
Number of pages	5
Journal	Journal of Chemical Physics
Volume	121
Issue number	1
DOIs	https://doi.org/10.1063/1.1758692
State	Published - Jul 1 2004

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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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AB - 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

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