Critical Assessment of the Hybrid QM/MM-pol-vib Approach: Small Water Clusters Using Polarizable Flexible Water Potentials

M. Aida, H. Yamataka, M. Dupuis

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Abstract

We report a systematic study of the structure of small water clusters, up to pentamers, using a hybrid quantum-mechanics/molecular-mechanics approach with polarizable flexible water-interaction potentials in conjunction with HF SCF wave functions. The model is denoted QM/MM-pol-vib. For each optimized QM cluster, we replaced QM water molecules one at a time with MM-pol-vib water molecules and reoptimized the cluster structure. We found that the hybrid structures and energies reproduce well their full QM counterparts. This finding indicates that the first hydration shell of solvation obtained with such a model is described at a semiquantitative level of accuracy. The model should prove useful in modeling aqueous reactions. We outline the efficient computational strategy adopted for coupling the polarizable response of the solvent with the solute wave function calculation. Energy gradients for the solute and the solvent molecules are also efficiently calculated.

Original languageEnglish
Pages (from-to)199-210
Number of pages12
JournalInternational Journal of Quantum Chemistry
Volume77
Issue number1
DOIs
Publication statusPublished - Mar 5 2000

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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