Ab initio studies of neutral and anionic p-benzoquinone-water clusters

T. K. Manojkumar; Hyuk Soon Choi; P. Tarakeshwar; Kwang S. Kim

doi:10.1063/1.1566741

Ab initio studies of neutral and anionic p-benzoquinone-water clusters

T. K. Manojkumar, Hyuk Soon Choi, P. Tarakeshwar, Kwang S. Kim

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

Abstract

The geometries, aromaticities, charges, harmonic vibrational frequencies, electron affinities, CTTS energies, and binding energies of hydrated p-benzoquinone (Q) and its anions (Q^- and Q^2-) were computed. In calculations, the spin contamination is very critical, and the unrestricted MP2 calculations and CCSD fail to predict the correct structures of hydrated p-benzosemiquinones. On the other hand, B3LYP calculations predicted the right geometries and binding energies. The MP2 and CCSD energies obtained at B3LYP optimized geometries are reliable.

Original language	English (US)
Pages (from-to)	8681-8686
Number of pages	6
Journal	Journal of Chemical Physics
Volume	118
Issue number	19
DOIs	https://doi.org/10.1063/1.1566741
State	Published - May 15 2003
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "The geometries, aromaticities, charges, harmonic vibrational frequencies, electron affinities, CTTS energies, and binding energies of hydrated p-benzoquinone (Q) and its anions (Q- and Q2-) were computed. In calculations, the spin contamination is very critical, and the unrestricted MP2 calculations and CCSD fail to predict the correct structures of hydrated p-benzosemiquinones. On the other hand, B3LYP calculations predicted the right geometries and binding energies. The MP2 and CCSD energies obtained at B3LYP optimized geometries are reliable.",

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AU - Manojkumar, T. K.

AU - Soon Choi, Hyuk

AU - Tarakeshwar, P.

AU - Kim, Kwang S.

PY - 2003/5/15

Y1 - 2003/5/15

N2 - The geometries, aromaticities, charges, harmonic vibrational frequencies, electron affinities, CTTS energies, and binding energies of hydrated p-benzoquinone (Q) and its anions (Q- and Q2-) were computed. In calculations, the spin contamination is very critical, and the unrestricted MP2 calculations and CCSD fail to predict the correct structures of hydrated p-benzosemiquinones. On the other hand, B3LYP calculations predicted the right geometries and binding energies. The MP2 and CCSD energies obtained at B3LYP optimized geometries are reliable.

AB - The geometries, aromaticities, charges, harmonic vibrational frequencies, electron affinities, CTTS energies, and binding energies of hydrated p-benzoquinone (Q) and its anions (Q- and Q2-) were computed. In calculations, the spin contamination is very critical, and the unrestricted MP2 calculations and CCSD fail to predict the correct structures of hydrated p-benzosemiquinones. On the other hand, B3LYP calculations predicted the right geometries and binding energies. The MP2 and CCSD energies obtained at B3LYP optimized geometries are reliable.

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Ab initio studies of neutral and anionic p-benzoquinone-water clusters

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