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. Author manuscript; available in PMC: 2022 Nov 3.
Published in final edited form as: J Chem Phys. 2011 Jul 14;135(2):024502. doi: 10.1063/1.3601750

Table I.

The top table shows fit parameter of J(0)J(t) according fjj(t). The bottom table shows the corresponding fit values of ΔMj2(t) according to fΔMJ2(t). The values of Ak in brackets in the bottom table are derived via Ak=A˜k/2τk2.

J(0)J(t) fJJ(t)=kAkcos(ωkt+δk)exp(t/τk)
k Ak[e2Å2ps2] τk [ps] ωk [THz] δk ϑ0(0)
1 9052 0.123 17.732 -0.513 0.04
2 254800 0.167 0.04418 1.571 0.81
3 -11.84 3.52 0.00000 0.000 1.13
ΔMj2(t) fΔMJ2(t)=(kA˜kexp(t/τk)A˜k)+σ˜t
k Ak[e2Å2ps2] A˜k[e2Å2] τk [ps] σ˜/6VkBT[S/m] ϑ0(0)
1+2 (-3306) -291.589 0.210 0.16 1.12
3 (-12.77) -314.655 3.51 1.22
4 (-0.141) -1042.45 60.8 4.01