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 language | English |
|---|---|
| Pages (from-to) | 199-210 |
| Number of pages | 12 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 77 |
| Issue number | 1 |
| Publication status | Published - Mar 5 2000 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Critical Assessment of the Hybrid QM/MM-pol-vib Approach : Small Water Clusters Using Polarizable Flexible Water Potentials. / Aida, M.; Yamataka, H.; Dupuis, Michel.
In: International Journal of Quantum Chemistry, Vol. 77, No. 1, 05.03.2000, p. 199-210.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Critical Assessment of the Hybrid QM/MM-pol-vib Approach
T2 - Small Water Clusters Using Polarizable Flexible Water Potentials
AU - Aida, M.
AU - Yamataka, H.
AU - Dupuis, Michel
PY - 2000/3/5
Y1 - 2000/3/5
N2 - 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.
AB - 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.
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M3 - Article
VL - 77
SP - 199
EP - 210
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 1
ER -