ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The present quantum-chemical studies of the interaction of gases with solid surfaces indicate frequently the existence of several different structures of the model cluster complex with the adsorbed system. The usual approach to this adsorption-complex isomerism consists of selection of the potential energy-lowest member of the set of isomers. A weighting treatment is presented within which all the isomeric structures (or the part of them that is active in the respective experimental technique) can contribute to the values of observables. The treatment suggested requires information amount which corresponds to the usual capabilities of today's numerical quantum chemistry, i.e., concept of localized adsorption is employed. In this way correct theoretical equivalents of experimental data can be obtained. Two types of the isomerism are considered, viz., site-caused isomerism and adsorbate-caused isomerism. It is shown that the treatment in the latter case can, under acceptable assumptions, be reduced to the recently described technique for the site-caused isomerism. An illustrative example is presented based on the literature data about the water-silica interaction. The results are important for correct comparison of theoretical and observed data in the field of heterogeneous catalysis and sorption.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230437
