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. Author manuscript; available in PMC: 2022 Nov 14.
Published in final edited form as: J Chem Phys. 2010 Jun 28;132(24):244109. doi: 10.1063/1.3432620

Table VI.

Fit parameters of the cross-correlation function 〈MD(0) · J(t)〉 according to f(t)=kAktγk1et/τk. The index 1 corresponds to the first peak of the cross-correlation function whereas the second index characterizes the tail of the TCF at longer times. ϵMDJ is the contribution of this cross-correlation function to the static dielectric constant. The number in brackets corresponds to the share of 2ϵMDJ in ϵstart

x H 2 O A1 [D2 ps−γ1] τ1 [ps] γ 1 A2 [D2 psγ2] τ2 [ps] γ 2 ϵMDJ
0.974 -3.58·104 0.192 3.25 -550 2.0 1.77 0.72 (2.2%)
0.932 -9.11·104 0.159 3.13 -495 3.8 1.44 1.22 (4.8%)
0.899 -20.4·104 0.133 3.28 -452 3.2 1.33 0.87 (4.3%)
0.852 -32.3·104 0.121 3.37 -380 3.3 1.30 0.79 (5.7%)
0.785 -46.4·104 0.107 3.35 -330 3.1 1.25 0.66 (5.5%)
0.653 -56.1·104 0.095 3.30 -300 3.0 1.17 0.55 (7.2%)