Influence of Hydrogen Bonding on the Properties of Water Molecules Adsorbed in Zeolite Frameworks
作者： A. V. Larin , D. N. Trubnikov , D. P. Vercauteren
DOI: 10.1002/QUA.10496
关键词:
摘要: Three hydrated aluminosilicate frameworks—LiABW, NaNAT, and BaEDI—are partly optimized with the periodic Hartree-Fock CRYSTAL95 code. In particular, we positions of adsorbed water molecules including framework cations (ABW, NAT) or part atomic (ABW). This allowed us to compare cation-water clusters in gas states discuss influence hydrogen bonding oxygen atoms neighbor on properties (quadrupole coupling constant, anisotropy electric field gradient) molecules. The LiBIK structure obtained from X-ray diffraction is also considered illustrate bonds occurring between © 2003
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