Improvement of X‐ray diffraction geometries of water physisorbed in zeolites on the basis of periodic Hartree–Fock calculations

Abstract

AbstractImprovements to the experimental X‐ray diffraction (XRD) coordinates of water adsorbed in three cationic zeolites as well as to the coordinates of the framework atoms is suggested on the basis of periodic DFT (PDFT) and Hartree–Fock (PHF) calculations. After an initial optimization of either the water coordinates solely or the water/zeolite framework coordinates with the minimal STO‐3G basis set, a scaling procedure is proposed to improve the water OH bond lengths and HOH angle up to a higher quality basis set level. It is followed by a discussion on the similarity of the hydrogen bond characteristics between water clusters and the adsorbed state. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005