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- W2050894077 abstract "To evaluate the interaction energy of molecules adsorbed in the Y and A zeolites, the electrostatic field has been calculated in the large cavities. The zeolites have been considered as crystals consisting of point charges, with the positive charges statistically localized at all cationic sites and the negative charges distributed equally among the lattice oxygens. In general, for both zeolites the electrostatic fields are mainly determined by the exchangeable cations. Furthermore, the calculations have shown that, in contrast with the Y zeolite, the field obtained in a large cavity of the A zeolite differs considerably when it is calculated with or without taking into account the ions belonging to the surrounding large cavities." @default.
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- W2050894077 date "1978-01-01" @default.
- W2050894077 modified "2023-10-16" @default.
- W2050894077 title "Interaction energy calculations in zeolites. Part I. The electrostatic field in Y and A zeolites" @default.
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- W2050894077 doi "https://doi.org/10.1002/recl.19780970605" @default.
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