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Molecular-dynamical calculations of the vibrational spectra of hydrocarbons adsorbed in silicalite

✍ Scribed by D. Dumont; D. Bougeard


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
615 KB
Volume
51
Category
Article
ISSN
1386-1425

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The properties of a number of electron donor-acceptor and hydrogen-bonded complexes formed between sulphur dioxide and the series of molecules ammonia, water, hydrogen fluoride, phosphine, hydrogen sulphide and hydrogen chloride have been determined by means of ab initio molecular orbital calculatio