https://ogma.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:31498 2. This process has been studied by quantum chemical calculation, and a reaction potential energy surface has been developed. The rate constant of initial Cl atom fission has been calculated by canonical variational transition state theory as k = 1.45 × 10¹⁵ exp(−222 ± 9 kJ mol^–1/RT) s^–1 between 500 and 2000 K. A minimal kinetic model was developed to model the decomposition and major products. Oxidative decomposition was studied in nitrogen with O₂ contents of 1, 6, 12, and 20 mol %. Increasing O₂ to 6–8% increased the rate of decomposition of HCCP and decreased the yield of 8ClNP. Above 823 K, hexachlorobenzene (HCB) and CO became major products. The oxidative reaction has also been studied quantum chemically. At high O₂ content (>∼10%), the rate of decomposition of HCCP declined as did yields of 8ClNP and HCB, but CO yields increased]]> Sat 24 Mar 2018 08:44:07 AEDT ]]> https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:33915 Mon 23 Sep 2019 12:44:20 AEST ]]> https://ogma.newcastle.edu.au/vital/access/ /manager/Repository/uon:37366 Mon 19 Oct 2020 11:19:27 AEDT ]]>