Anisole-(H2O)n (n=1-3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states

B. Reimann, K. Buchhold, H. D. Barth, B. Brutschy, P. Tarakeshwar, Kwang S. Kim

Research output: Contribution to journalArticle

67 Scopus citations

Abstract

A detailed theoretical investigation of anisole in the excited states (S1) with various water clusters was carried out. Apart from carrying out complete geometry optimizations of these complexes in the excited state, their vibrational frequencies were also evaluated. The accuracy of the theoretical results was verified by comparing the intermolecular vibrations, calculated for the S1 state, with those observed in the S1, by means of the R2PI spectra.

Original languageEnglish (US)
Pages (from-to)8805-8822
Number of pages18
JournalJournal of Chemical Physics
Volume117
Issue number19
DOIs
StatePublished - Nov 15 2002

ASJC Scopus subject areas

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

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