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Author Garrone, E. ♦ Ugliengo, P. ♦ Kustov, L. M.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ HYDROGEN ♦ VIBRATIONAL STATES ♦ SILICA ♦ ABSORPTION SPECTROSCOPY ♦ MATHEMATICAL MODELS
Abstract Experimental vibrational data concerning the interaction of dihydrogen with the isolated hydroxyl of amorphous silica are compared with the results of ab initio calculations, both Hartree-Fock and correlated through perturbative technique (MP2). Silanol (H{sub 3}SiOH) is chosen to mimic the silica free hydroxyl. Two modes of interaction are considered, one envisaging dihydrogen as a proton donor to the oxygen atom in SiOH (structure F), the other as a proton acceptor in a T-shaped structure (structure T). Calculated properties are the binding energy, frequencies of vibrational motions in the harmonic approximation, and H-H infrared intensity in the double-harmonic approximation. Both structures are stable. Structure T is more weakly bound and has less IR active H-H stretch than structure F, whose calculated features are in better agreement with the experiment. Experimental results concerning the bridging hydroxyl of H-mordenite are also reported. Structures F and T are compared with the known gas-phase complexes of molecular hydrogen. 30 refs., 5 figs., 4 tabs.
ISSN 00223654
Educational Use Research
Learning Resource Type Article
Publisher Date 1992-02-06
Publisher Place United States
Journal Journal of Physical Chemistry
Volume Number 96
Issue Number 3


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