... Influence of Hydrogen Bonding on the Properties of Water Molecules Adsorbed in Zeolite Frameworks . ... Method for the calculation of the vibrational frequency shift of physisorbed molecules. ...
... A.V., Leherte L., Vercauteren D.P. Interaction between probe molecules and zeolites ... C., Bordiga S., Zecchina A., Interaction between probe molecules and zeolites ... Cohen de Lara E. Method of the frequency shift calculation for diatomic molecules ...
... molecule was calculated as: U = U( ) - U(0 ), (1) where U(0 ) is the total energy of ... molecule owing to the coupling in any excited electronic state of the complex will ...
... The H2O molecules can indeed be tackled as a relatively independent adsorbate subsystem as shown by comparison of the measured and calculated quadrupole coupling constants Cqq of the 2H and 17O nuclei of the adsorbed H2O molecules; their values are much ...
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Ссылки http://beams.chem.msu.ru/sotrudniki/larin/IJQC2005_102_971.pdf -- 228.1 Кб -- 04.01.2000 Похожие документы
... molecules on the atomic properties (quadrupole coupling constant, anisotropy of ... molecules as owing to (1) the electric field from the neighbor molecules, (2) the ... four H2O molecules in NaNAT per unit cell (UC), one of the H2O molecules being in ...
... molecule to characterize the acid strength of solid catalysts such as zeolitic ... molecule relative to an ion or atom of the matrix3 or adsorbent.23н26 When the pair ...
... molecules like carbon monoxide, nitrogen, and hydrogen adsorbed within zeolite ... molecule, as well as the dispersive and repulsive coefficients for all `` host-guest ... molecules adsorbed in the framework with the cationic sites already occupied by ...
... 2] potential was used to describe interaction between molecules in the cluster ... are observed but oxygen atoms (water molecules as whole) construct stationary (with ... activity are observed but water molecules as whole construct stationary planar ...
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Ссылки http://beams.chem.msu.ru/doc/Dynamical_systems_Theory_and_applications.pdf -- 148.8 Кб -- 12.10.2012 Похожие документы
... EF values within the porous space available for adsorbed molecules are discussed ... the favored location of physisorbed molecules to develop more general adsorption ...
... 3, 4] suggest that the interactions with guest molecules in their adsorbed state are ... interactions in a larger available space around the molecule under study [10 ...