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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Geometry-dependent distributed polarizability models for the water molecule.

Oleksandr Loboda¹, Francesca Ingrosso¹, Manuel F Ruiz-López¹

¹Université de Lorraine, SRSMC UMR 7565, Vandoeuvre-les-Nancy F-54506, France.

The Journal of Chemical Physics

|January 24, 2016

Summary

This summary is machine-generated.

New distributed polarizability models for water molecules were developed using advanced quantum chemistry methods. These models accurately capture how a water molecule

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Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Modeling

Background:

Accurate polarizability models are crucial for understanding molecular interactions.
Distributed polarizability models offer a more nuanced description than atom-centered ones.
Previous models often lacked geometry dependence or comprehensive validation.

Purpose of the Study:

To develop and validate geometry-dependent distributed polarizability models for the water molecule.
To investigate different types of distributed polarizability models, including charge-flow and dipolar terms.
To assess the models' ability to reproduce induction energies and higher-order polarizabilities.

Main Methods:

Ab initio coupled cluster calculations with noniterative triple excitations (aug-cc-pVTZ basis set).
Fitting polarizability parameters to reproduce induction energies from point charge interactions.
Exploring geometry dependence using 75 unique water molecular structures.
Representing geometry dependence via Taylor expansions up to fourth-order in monomer coordinate displacements.

Main Results:

Developed several geometry-dependent distributed polarizability models for water.
Models incorporating charge-flow and dipolar terms showed good performance.
Validated models against ab initio induction energies and molecular polarizabilities (dipolar and quadrupolar).
Taylor expansions effectively described the geometry dependence of polarizability components.

Conclusions:

Geometry-dependent distributed polarizability models are essential for accurate molecular simulations.
The developed models provide a robust framework for describing water molecule polarization.
These models can improve the accuracy of simulations involving water, such as in solvation or spectroscopy.