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The semiempirical calculations were all carried out in the geometry optimized for the So state
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The semiempirical calculations were all carried out in the geometry optimized for the So state.
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23b We also found the components of the quadrupole tensor were in relatively poor agreement with the ab initio values even though the overall magnitude 〈Q〉 = 21.5 matched rather well. For these reasons, using the MNDO-CI charges with appropriate scaling seems to offer the best choice for the present purposes.
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23 was used in the previous study, whereas we employ the value of 1.24 determined specifically for C153 in the present work.
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46 Thus, if one corrected the simulations for the missing electronic polarizability of the solvent, rather than being 10-20% too large, the calculated values would be ∼20% too small compared to the experimental values. In either case, the agreement is rather good, lending confidence in the potential models employed.
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1 state, the deviation from an isotropic orientational distribution is relatively minor. The effect of this small anisotropy on the energy fluctuations of interest here is probably negligible.
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However, in some cases, such as propylene carbonate studied in ref 12, viscoelastic and dielectric theories can also lead to very similar predictions
-
However, in some cases, such as propylene carbonate studied in ref 12, viscoelastic and dielectric theories can also lead to very similar predictions.
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