The hydration of the OH radical: Microsolvation modeling and statistical mechanics simulation

Content Provider	Semantic Scholar
Author	Couto, Paulo Cabral Do Guedes, Rita C. Cabral, Benedito J. Costa Simoes, Jose A. Martinho
Copyright Year	2003
Abstract	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–(H2O)1–6 and (H2O)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, ΔhydH(OH,g), is −39.1 kJ mol−1. From this value we have estimated that the band gap of liquid water is 6.88 eV, which is in excellent agreement with the result of Coe et al. [J. Chem. Phys. 107, 6023 (1997)]. We have compared the structure of the hydrated OH solution with the structure of pure liquid water. The structural differences between the two systems reflect the strong role played by the OH radical as a proton donor in water. From sequential Monte Carlo/DFT calculations the dipole moment of the OH radical in liquid wate...
Starting Page	7344
Ending Page	7355
Page Count	12
File Format	PDF HTM / HTML
DOI	10.1063/1.1605939
Alternate Webpage(s)	http://gfm.cii.fc.ul.pt/people/bjcabral/publ-pocti-2001/2003-JCP_119_7344.pdf
Alternate Webpage(s)	https://doi.org/10.1063/1.1605939
Volume Number	119
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article