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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Gas-Phase Interaction of H_2S with O_2:A Kinetic and Quantum Chemistry Study of the Potential Energy Surface
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Gas-Phase Interaction of H_2S with O_2:A Kinetic and Quantum Chemistry Study of the Potential Energy Surface

机译：H_2S与O_2的气相相互作用：势能面的动力学和量子化学研究

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Quantum chemical calculations were carried out to study the interaction of hydrogen sulfide with molecular oxygen in the gas phase.The basic mechanism,the rates of reaction,and the potential energy surface were calculated.Isomers and transition states that connect the reactants with intermediates and products of reaction were identified using the G2 method and B3LYP/6-31 l+G(3df,2p) functional.Hydrogen abstraction to form HO_2+SH is the dominant product channel and proceeds through a loose transition state well-described at the level of calculation employed.The temperature dependence of the rate coefficient in the range 300-3000 K has been determined on the basis of the ab initio potential energy surface and with variational transition-state theory.The reaction is 169.5 kJ mol~(-1) endothermic at 0 K with a rate constant given by 2.77 x 10~5T~(2.76)exp(-19 222/T) cm~3 mol~(-1) s~(-1) and should proceed slowly under atmospheric thermal conditions,but it offers a route to the initiation of H_2S combustion at relatively low temperatures.
机译：进行了量子化学计算，研究了硫化氢与分子氧在气相中的相互作用。计算了其基本机理，反应速率和势能面。连接反应物与中间体和产物的异构体和过渡态使用G2方法和B3LYP / 6-31 l + G（3df，2p）官能团鉴定了反应形式。氢提取形成HO_2 + SH是主要的产物通道，并通过在（OH）水平上充分描述的松散过渡态进行。基于从头算势能面和变分跃迁理论，确定了速率系数在300-3000 K范围内的温度依赖性。反应为169.5 kJ mol〜（-1）吸热在0 K下的速率常数为2.77 x 10〜5T〜（2.76）exp（-19 222 / T）cm〜3 mol〜（-1）s〜（-1），应在大气热条件下缓慢进行，但是它提供了一个入门的途径H_2S在较低温度下的燃烧

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