Skip to main content

View full-text article in PMC

. Author manuscript; available in PMC: 2011 Jan 1.

Published in final edited form as: J Chem Theory Comput. 2010;6(3):774–786. doi: 10.1021/ct900576a

Table 5.

Effective self-diffusion coefficients^a of the neutral salts in 10⁻⁵ cm²/s (the experimentally derived values are in the parentheses⁹⁵)

	Li⁺	Na⁺	K⁺	Rb⁺	Cs⁺
F⁻	1.32 (1.25)	1.45 (1.40)	1.77 (1.73)	1.89 (1.78)	1.95 (1.77)
Cl⁻	1.56 (1.53)	1.70 (1.68)	2.01 (2.01)	2.13 (2.05)	2.19 (2.05)
Br⁻	1.58 (1.56)	1.72 (1.71)	2.02 (2.03)	2.15 (2.08)	2.21 (2.07)
I⁻	1.66 (1.54)	1.80 (1.69)	2.11 (2.01)	2.23 (2.06)	2.29 (2.06)

	Zn²⁺	Mg²⁺	Ca²⁺	Sr²⁺	Ba²⁺

F⁻	0.85 (0.96)	0.99 (0.97)	1.08 (1.02)	1.08 (1.02)	1.09 (1.06)
Cl⁻	1.01 (1.14)	1.15 (1.15)	1.25 (1.20)	1.25 (1.20)	1.25 (1.25)
Br⁻	1.02 (1.16)	1.16 (1.17)	1.26 (1.22)	1.26 (1.22)	1.26 (1.26)
I⁻	1.08 (1.15)	1.22 (1.16)	1.31 (1.21)	1.31 (1.21)	1.32 (1.25)

^a

The effective self-diffusion coefficients for the neutral salts are defined as $D_{eff} = Σ_{i} z_{i}^{2} D_{i} ∕ Σ_{i} z_{i}^{2}$ .