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Theoretical approach for modeling reactivity at solid-liquid interfaces
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DOI：10.1063/1.473748.png)
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Abstract
En 中文
We present a new general methodology capable of modeling chemical reactions at solid-liquid interfaces called CECILIA (combined embedded cluster at the interface with liquid approach). The main idea is to combine the embedded duster molecular orbital or density functional methods for describing interactions at the surface of a solid with the dielectric continuum approach for modeling a liquid. More details are given on how to apply this methodology to model processes at the ionic solid-water interface. Geometries and adsorption binding energies of H2O, NaCl, Na+, and Cl- al the NaCl(001)-water interface are calculated using this approach and compared with those at the NaCl(001)-vacuum interface. (C) 1997 American Institute of Physics.
Keywords:
MOLECULAR-DYNAMICS
VAPOR INTERFACE
WATER-ADSORPTION
CRYSTAL-SURFACE
HARTREE-FOCK
SOLVENT
SOLVATION
PRINCIPLES
POTENTIALS
ENERGY
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3.1
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7.2W
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