科研之友
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摘要
The adsorptive process of H2O molecule in model zeolite have been studied by PM3 semi-empirical quantum chemistry method, The variation of heat of formation and O - H bond lengths with the adsorption distance have been calculated. The results show that there are two active adsorption site on the model zeolite, The average heats of adsorption is about -44 kJ . mol(-1), in accordance with experiment results (-51 kJ . mol(-1)).
