THEORETICAL STUDIES OF INTERMEDIATES IN SULFUR OXIDATION CYCLE*

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Abstract

A number of sulfur-oxygen compounds have been postulated as important in the atmospheric sulfur oxidation cycle. However in many cases neither the structure nor lifetime of a proposed intermediate is known either experimentally or theoretically. We have undertaken a series of ab initio quantum mechanical calculations of the structure of several of the sulfur-oxygen intermediates and of their hydrates. These calculations are used to examine the potential surface of a compound and its stability as a function of geometry. This initial study examines the HSO/HOS systems and their positive ions, the monohydrates of SO2 and SO3, and the H2SO2/S(OH)2/HSO2H isomers.

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Supported in part by Atmospheric Chemistry Section, National Science Foundation, NSF80–19752.

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