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. 2003 Apr 8;100(8):4557–4561. doi: 10.1073/pnas.0735920100

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Copyright © 2003, The National Academy of Sciences

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Fig 1. — (a) The thick-lined curve is the total nitrogen atom pair distribution function G_N(Gdm)(r) of the Gdm⁺ cation in 3.33 mol of GdmCl and 55.55 mol of heavy water. [G_N(Gdm) = 12.36g_NH(r) + 4.56g_NO(r) + 1.12(r) + 0.31g_NC(r) + 0.45g_NCl(r) − 18.80.] The dashed-line curve represents the corresponding intramolecular part of G_N(Gdm)(r) calculated on the assumption that correlations between the nitrogen atom and other atoms in the molecule can be represented by a spread function of the form exp(−(r²/w)/r) (shown as a thin solid line, labeled with the correlation they represent) where w₀ is the full width at half height of the peak. (b) The thick-lined curve is the total nitrogen atom pair distribution function G_N(SCN)(r) of the SCN⁻ anion in 5.00 mol of NaSCN and 55.55 mol of heavy water. [G_N(SCN) = 6.21g_NH(r) + 2.70g_NO(r) + 0.33g_NN(r) + 0.28g_NC(r)+ 0.15g_NNa(r) + 0.12g_NS(r) − 9.80.] The thin-lined curve represents the corresponding intramolecular part of G_N(SCN)(r) calculated by assuming that correlations between the nitrogen atom and other atoms in the molecule can be represented by a spread function of a form similar to that in a.

Inline graphic — (a) The thick-lined curve is the total nitrogen atom pair distribution function G_N(Gdm)(r) of the Gdm⁺ cation in 3.33 mol of GdmCl and 55.55 mol of heavy water. [G_N(Gdm) = 12.36g_NH(r) + 4.56g_NO(r) + 1.12(r) + 0.31g_NC(r) + 0.45g_NCl(r) − 18.80.] The dashed-line curve represents the corresponding intramolecular part of G_N(Gdm)(r) calculated on the assumption that correlations between the nitrogen atom and other atoms in the molecule can be represented by a spread function of the form exp(−(r²/w)/r) (shown as a thin solid line, labeled with the correlation they represent) where w₀ is the full width at half height of the peak. (b) The thick-lined curve is the total nitrogen atom pair distribution function G_N(SCN)(r) of the SCN⁻ anion in 5.00 mol of NaSCN and 55.55 mol of heavy water. [G_N(SCN) = 6.21g_NH(r) + 2.70g_NO(r) + 0.33g_NN(r) + 0.28g_NC(r)+ 0.15g_NNa(r) + 0.12g_NS(r) − 9.80.] The thin-lined curve represents the corresponding intramolecular part of G_N(SCN)(r) calculated by assuming that correlations between the nitrogen atom and other atoms in the molecule can be represented by a spread function of a form similar to that in a.