Illingworth, Christopher JR and Parkes, Kevin EB and Snell, Christopher R and Ferenczy, György G and Reynolds, Christopher A (2008) Toward a Consistent Treatment of Polarization in Model QM/MM Calculations. The Journal of Physical Chemistry A, 112 (47). pp. 12151-12156. DOI https://doi.org/10.1021/jp710168q
Illingworth, Christopher JR and Parkes, Kevin EB and Snell, Christopher R and Ferenczy, György G and Reynolds, Christopher A (2008) Toward a Consistent Treatment of Polarization in Model QM/MM Calculations. The Journal of Physical Chemistry A, 112 (47). pp. 12151-12156. DOI https://doi.org/10.1021/jp710168q
Illingworth, Christopher JR and Parkes, Kevin EB and Snell, Christopher R and Ferenczy, György G and Reynolds, Christopher A (2008) Toward a Consistent Treatment of Polarization in Model QM/MM Calculations. The Journal of Physical Chemistry A, 112 (47). pp. 12151-12156. DOI https://doi.org/10.1021/jp710168q
Abstract
The concept of model chemistries within hybrid QM/MM calculations has been addressed through analysis of the polarization energy determined by two distinct approaches based on (i) induced charges and (ii) induced dipoles. The quantum mechanical polarization energy for four configurations of the water dimer has been determined for a range of basis sets using Morokuma energy decomposition analysis. This benchmark value has been compared to the fully classical polarization energy determined using the induced dipole approach, and the molecular mechanics polarization energy calculated using induced charges within the MM region of hybrid QM/MM calculations. From the water dimer calculations, it is concluded that the induced charge approach is consistent with medium sized basis set calculations whereas the induced dipole approach is consistent with large basis set calculations. This result is highly relevant to the concept of QM/MM model chemistries. © 2008 American Chemical Society.
Item Type: | Article |
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Uncontrolled Keywords: | Water; Quantum Theory; Models, Chemical |
Subjects: | Q Science > QH Natural history > QH301 Biology |
Divisions: | Faculty of Science and Health Faculty of Science and Health > Life Sciences, School of |
SWORD Depositor: | Unnamed user with email elements@essex.ac.uk |
Depositing User: | Unnamed user with email elements@essex.ac.uk |
Date Deposited: | 07 Oct 2011 14:32 |
Last Modified: | 07 Aug 2024 19:51 |
URI: | http://repository.essex.ac.uk/id/eprint/935 |