دانلود گزارش کارورزی و کار آموزی

چکیده : 

A computational investigation of the catalytic activity of the water molecules in the OH initiated degradation

mechanism of chloronitromethane is presented. The effect of the water solvated environment is

shown to be so important that even single water molecules can act as catalysts in this radical–molecule

reaction, accelerating substantially the dissociation mechanism. The calculations that involve the single

coordination of one water molecule, show very clearly the significant lowering of the potential energy

surface and the considerable reduction of the activation energy for the H abstraction pathway that initiates

the decomposition process