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 journalArticle

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 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.

Original languageEnglish (US)
Pages (from-to)8681-8686
Number of pages6
JournalJournal of Chemical Physics
Volume118
Issue number19
DOIs
StatePublished - May 15 2003
Externally publishedYes

ASJC Scopus subject areas

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

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