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Full-Text Articles in Physical Sciences and Mathematics
Toward Understanding The Origin Of Mass-Independent Fractionation In Sulfur Allotropes And In Ozone, Igor Gayday
Toward Understanding The Origin Of Mass-Independent Fractionation In Sulfur Allotropes And In Ozone, Igor Gayday
Dissertations (1934 -)
Mysterious isotope effects, found in atmospheric ozone, cannot be explained by the standard mass-dependent statistical model. Similar mass-dependent isotope effects were also uncovered in sulfur deposits older than 2 billion years. In an effort to pinpoint possible reasons of these isotope effects, we build a theoretical description of the recombination reactions in sulfur allotropes and in ozone. No potential energy surface exists for the sulfur allotropes, so electronic structure calculations are also required. Ab initio calculation of two dimensionally reduced (2D and 3D) models of the potential energy surface for the tetrasulfur molecule at CCSD(T)-F12 and MRCI levels of theory …
Theoretical Study Of Ozone Forming Recombination Reaction And Anomalous Isotope Effect Associated With It, Alexander Teplukhin
Theoretical Study Of Ozone Forming Recombination Reaction And Anomalous Isotope Effect Associated With It, Alexander Teplukhin
Dissertations (1934 -)
The ozone forming recombination reaction stands out among many chemical processes that take place in the atmosphere. This reaction is responsible for the reconstruction of ozone layer, which protects life on Earth from harmful ultra-violate radiation and is a source of so-called anomalous isotope effect in ozone. The reaction was intensively studied, but at a very basic level. There were only couple of papers where the recombination rate coefficient was computed and found to roughly agree with the experimental data. In this dissertation, the recombination process in ozone is approached using new and efficient method, which includes several modern techniques. …