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. Author manuscript; available in PMC: 2014 Dec 19.
Published in final edited form as: J Phys Chem B. 2013 Dec 10;117(50):16236–16248. doi: 10.1021/jp410720y

Table 3.

Fitting parameters of the electric field autocorrelation functions for the C=O vibration in seven solvents a

Solvent Simulation Time / ps b R2 Fast process Slow process Offset
Δ1 / ps−2 τ1 / ps Δ2 / ps−2 τ2 / ps Δ0 / ps−2
n-Hexane 1008 0.98 0.640 0.108 0.242 0.861 0.051
Dibutyl ether 1402 0.99 0.430 0.162 0.310 4.57 0.237
Tetrahydrofuran 1242 0.99 0.553 0.151 0.452 2.30 0.006
Valeronitrile 986.3 0.99 0.611 0.141 0.431 2.84 -0.031
Acetonitrile 1895 0.99 0.898 0.112 0.167 1.11 0.020
Dimethyl sulfoxide 1361 0.99 0.696 0.104 0.317 1.99 0.022
Water 699.8 0.98 0.432 0.080 0.465 0.928 0.041
a

Autocorrelation functions were calculated for the field experienced by the vibration (|Fvib|), and then fit to the function: CFF (t) = Δ0 + Δ1 exp(−t/τ1)+ Δ2 exp(−t/τ2).

b

Data reflect results from the long (less stringent) simulations of acetophenone in a box filled with various solvents. Electric fields were sampled every 10 fs. Fits were carried out on the first 10 ps of the correlation function, after which the correlation function mostly oscillated around zero.