σ to π conformational transition: Interactions of the water trimer with π systems

P. Tarakeshwar, Kwang S. Kim, B. Brutschy

Research output: Contribution to journalArticle

42 Scopus citations

Abstract

The interactions of the water trimer with the aromatic π systems at the second order Moller-Plesset level theory were investigated. It was found on the basis of minimum energy structures that water trimer has only π type of interactions with benzene and toluene, but has both π and σ type of interactions with fluorobenzene. The calculated and experimentally measured vibrational frequencies of these complexes were found to be in agreement.

Original languageEnglish (US)
Pages (from-to)1295-1305
Number of pages11
JournalJournal of Chemical Physics
Volume114
Issue number3
DOIs
StatePublished - Jan 1 2001
Externally publishedYes

ASJC Scopus subject areas

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

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