Ab initio calculations on phenol-water

Helen H.Y. Tsui, Tanja Van Mourik

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)

Abstract

The structures of the three phenol-water minima are optimized with MP2 and the interaction-optimized DZPi basis set. Single point calculations are carried out using the slightly larger ESPB basis set, which contains a set of (s,p) bond functions at the midpoint of the hydrogen-bond. The binding energies and hydrogen-bond distances are corrected for basis set superposition error. For all minima. our binding energies D, are larger than the previous theoretical estimates. Despite this, our best estimate of the binding energy Do for the global minimum, 21.08 U/mol, is about 2 U/mol smaller than the experimental values (23.45 +/- 0.48 and 22.92 +/- 0.36 kJ/mol). (C) 2001 Elsevier Science B,V. All rights reserved.

Original languageEnglish
Pages (from-to)565-572
Number of pages8
JournalChemical Physics Letters
Volume350
Publication statusPublished - 28 Dec 2001

Keywords

  • DOUBLE-RESONANCE SPECTROSCOPY
  • RESOLUTION UV SPECTROSCOPY
  • MONTE-CARLO CALCULATIONS
  • INTERMOLECULAR VIBRATIONS
  • STRETCHING VIBRATIONS
  • URACIL-WATER
  • CLUSTERS
  • ENERGY
  • ENERGETICS
  • GEOMETRY

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