The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation
P Cabral do Couto, RC Guedes… - The Journal of …, 2003 - pubs.aip.org
The hydration of the hydroxyl OH radical has been investigated by microsolvation modeling
and statistical mechanics Monte Carlo simulations. The microsolvation approach was based
on density functional theory (DFT) calculations for OH–(H 2 O) 1–6 and (H 2 O) 1–7 clusters.
The results from microsolvation indicate that the binding enthalpies of the OH radical and
water molecule to small water clusters are similar. Monte Carlo simulations predict that the
hydration enthalpy of the OH radical, Δ hyd H (OH, g), is− 39.1 kJ mol− 1. From this value we …
and statistical mechanics Monte Carlo simulations. The microsolvation approach was based
on density functional theory (DFT) calculations for OH–(H 2 O) 1–6 and (H 2 O) 1–7 clusters.
The results from microsolvation indicate that the binding enthalpies of the OH radical and
water molecule to small water clusters are similar. Monte Carlo simulations predict that the
hydration enthalpy of the OH radical, Δ hyd H (OH, g), is− 39.1 kJ mol− 1. From this value we …
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