Use computational methods in studying mechanism unimolecular decay - Shahrokh, Behnaz; Sargsyan, Garnik
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The aim of this work is develop the mechanism of decay of vinyl ethers by the formation of transition state (TS),in the level of quantum mechanical under thermal activation with format hydrogen bridge. resulting due to decomposition unimolecule to the two saturated components and calculate rate constant show that these processes are dependent on pressure. Thus are used mathematical computer programs allowing how to calculate values describing processes of parameters and visual image to show the process of decay. Develop the quantum mechanical explanation of processes of decay vinyl ethers by…mehr

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Produktbeschreibung
The aim of this work is develop the mechanism of decay of vinyl ethers by the formation of transition state (TS),in the level of quantum mechanical under thermal activation with format hydrogen bridge. resulting due to decomposition unimolecule to the two saturated components and calculate rate constant show that these processes are dependent on pressure. Thus are used mathematical computer programs allowing how to calculate values describing processes of parameters and visual image to show the process of decay. Develop the quantum mechanical explanation of processes of decay vinyl ethers by the formation of ¿Hydrogen Bridge¿ under thermal activation of those compounds.
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Autorenporträt
she was Born in 1971, and PhD student at the Institute of Chemical Physics, Academy of Sciences of Armenia .she is teacher at Elmi-Karbordi jahad university of Khuzestan province, Iran.