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. Author manuscript; available in PMC: 2008 Jun 16.
Published in final edited form as: J Chem Phys. 2007 Mar 28;126(12):124114. doi: 10.1063/1.2714528

TABLE II.

Explicit values of the coefficients used to calculate the potential at the grid boundary of LPBE and PE calculations, respectively, under the SDH or MDH approximation. The LPBE coefficients reduce to the PE coefficients as salt concentration goes to zero.

n κrαn(κa)kn(κr)(ra)n limκ0[κrαn(κa)kn(κr)(ra)n]
0 exp(κ(ar))1+κa 1
1 3ε^exp(κ(ar))(1+κr)1+κa+ε^(2+2κα+(κa)2) 3ε^1+2ε^
2 5ε^exp(κ(ar))(3+3κr+(κr)2)2(3+3κa+(κa)2)+ε^(9+9κa+4(κa)2+(κa)3) 5ε^2+3ε^