Title : Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O.

Pub. Date : 2016 Jan 14

PMID : 26658549






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1 In this work, we present calculations including all paths for two prototype combustion reactions, namely the two hydrogen abstraction reactions from tert-butanol by HO2 radical. Hydrogen heme oxygenase 2 Homo sapiens