ChargeEq parameter for Ag

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1

Dear Members.

Im trying to use charge Equilibriation method on a system containing Silver ions. Does any one has parameters

chi which denotes the electronegativity in eV,
eta which denotes the self-Coulomb potential in eV,
and which gamma denotes the valence orbital exponent.

Thanks in advanced

Best Wishes

Milinda Samaraweera
Graduate Research Assistant

Gascon Research Group
University of Connecticut
Department of Chemistry
55 North Eagleville Road, T301
Storrs, CT 06269-3060
Telephone: 860-486-9453860-486-9453
web: http://gascon.chem.uconn.edu/people

2

Find a ReaxFF potential that contains Ag, then from the four rows of numbers for Ag:

chi: 6th number on the 2nd row
eta: 7th number on the 2nd row times 2.0
gamma: 6th number on the 1st row.

Ray

3

Hi Ray

Thanks alot. I Will look for it in the Literature. If you happen to have a reaxff potential that have Ag please send it to me.

Best Wishes

Milinda Samaraweera
Graduate Research Assistant

Gascon Research Group
University of Connecticut
Department of Chemistry
55 North Eagleville Road, T301
Storrs, CT 06269-3060
Telephone: 860-486-9453860-486-9453
web: http://gascon.chem.uconn.edu/people

Find a ReaxFF potential that contains Ag, then from the four rows of numbers for Ag:

chi: 6th number on the 2nd row
eta: 7th number on the 2nd row times 2.0
gamma: 6th number on the 1st row.

Ray