Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)2

Tanja Van Mourik, Sarah L. Price, David C. Clary

Research output: Contribution to journalArticlepeer-review

41 Citations (Scopus)

Abstract

The structures of indole-water are optimized with second-order Moller-Plesset (MP2) perturbation theory and augmented correlation consistent basis sets. The binding energies and hydrogen bond distances are corrected for BSSE. By extrapolating the correlation interaction energy to estimate the complete basis-set limit, the equilibrium binding energies D-e of the two indole-water minima are 24.27 +/- 0.5 and 21.23 +/- 0.5 kJ/mol. We calculated binding energies D-0 of 18.13 and 17.9 kJ/mol for the global minimum of indole-water and methylindole-water, which are, unlike previous theoretical estimates, in quite good agreement with experiment (19.52-20.25 and 17.15 kJ/mol, respectively). (C) 2000 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)253-261
Number of pages9
JournalChemical Physics Letters
Volume331
Publication statusPublished - 1 Dec 2000

Keywords

  • EXCITED-STATE
  • BASIS-SETS
  • BONDED COMPLEXES
  • SUPERSONIC JET
  • HYDROGEN
  • CLUSTERS
  • SPECTROSCOPY
  • ENERGY
  • FLUORESCENCE
  • CONVERGENCE

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