Free energy perturbation study of water dimer dissociation kinetics

An efficient approach is described for using accurate ab initio calculations to determine the rates of elementary condensation and evaporation processes that lead to nucleation of aqueous aerosols. The feasibility of the method is demonstrated in an application to evaporation rates of water dimer at...

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Veröffentlicht in:	The Journal of chemical physics 2004-07, Vol.121 (2), p.773-777
Hauptverfasser:	Ming, Yi, Lai, Geeling, Tong, Chinghang, Wood, Robert H, Doren, Douglas J
Format:	Artikel
Sprache:	eng
Schlagworte:	Aerosols - chemistry Computer Simulation Dimerization Energy Transfer Kinetics Models, Chemical Models, Molecular Stress, Mechanical Water - chemistry
Online-Zugang:	Volltext
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