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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 I.

The computed correlation functions were fitted with the corresponding fit function f(t) In the top part of the table the corresponding DD(ω),DJ(ω) and JJ(ω) are used to calculate [ddtΦD(t)] and [ddtΦJ(t)] by means of Eq. (9) and (15). At the bottom of the table [ddtΦD(t)] is calculated directly.

correlation function fit function f(t) [f(t)]
MD(0) · MD(t)〉 kAket/τk kAkτk1iωτk (Debye) DD(ω)
MD(0) · J(t)〉 kAktγk1et/τk kA˜k(1iωτk)γk (Cole - Davidson) DJ(ω)
JD(0) · J(t)〉 kAkcos(ωkt+δk)et/τk kAkτk(cos(δk)(1iωτk)ωkτksin(δk))τk2ωk2+(1iωτk)2 JJ(ω)
correlation function fit function f(t) [ddtf(t)]
MD(0) · MD(t)〉 A ·e-(t/τ A(1(iωτhn)αhn)γhn (Havriliak-Negami)