Theoretical Studies of Intermediates in Sulfur Oxidation Cycle
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.
P. L. Plummer et al., "Theoretical Studies of Intermediates in Sulfur Oxidation Cycle," Atmospheric Environment, Elsevier, Jan 1984.
The definitive version is available at http://dx.doi.org/10.1016/0004-6981(84)90342-1
CACGP Symposium on Tropospheric Chemistry Part II
Mechanical and Aerospace Engineering
Article - Conference proceedings
© 1984 Elsevier, All rights reserved.