Аннотация:The behavior of linear molecules (H2, O2, NO, CO, CO2, N2O, CO2, C2H2) is studied theoretically in heterogeneous electrostatic field in the zeolites. The interaction of the field gradient with molecular quadrupole is estimated as a dominant term to the rotational barrier (including the NO, CO, N2O molecules with non-zero permanent dipole). The consequences of the Si/Al decrease are evaluated in NaY и CaY, i.e., the concurrence between the decrease of the field gradient with 6R window extension (a displacement of the molecules from 6R) and the opposite growth of field gradient with Al number in the 6R window. Stationary positions are obtained for simultaneous presence of two Na cations in the 8R window thus resulting in the minimal barriers of Na diffusion between the large cages and determining ionic current in the dehydrated NaA zeolite. A decrease of the Na diffusion barrier is calculated at the presence of water and anions in agreement with experiment.
