Article ID Journal Published Year Pages File Type
5394210 Computational and Theoretical Chemistry 2013 12 Pages PDF
Abstract
► H- and I-abstraction reactions from CH3I by I (2P3/2) atom and IO radical. ► Kinetic parameters are calculated using ab initio molecular orbital methods. ► Rate constants are calculated at CCSD(T)/cc-pVnZ//MP2/cc-pVTZ (n = T, Q). ► Rate constants are calculated from 600 to 2500 K and compared to the available literature data.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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A theoretical study of H- and I-abstraction reactions from CH3I molecule by I (2P3/2) atom and IO radical
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