Reaction of Carbon Atoms, C (2p~2, ~3P), with Hydrogen Sulfide, H_2S (X~1A_1): Overall Rate Constant and Product Channels

Nicolas Galland; Francoise Caralp; Marie-Therese Rayez; Yacine Hannachi; Jean-Christophe Loison; Gerard Dorthe; Astrid Bergeat

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Reaction of Carbon Atoms, C (2p~2, ~3P), with Hydrogen Sulfide, H_2S (X~1A_1): Overall Rate Constant and Product Channels

机译：碳原子C（2p〜2，〜3P）与硫化氢H_2S（X〜1A_1）的反应：总速率常数和产物通道

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The multichannel C + H_2S reaction was studied, at room temperature, in a low-pressure fast-flow reactor. Carbon atoms were obtained from the reaction of CBr_4 with potassium atoms. The overall rate constant was found to be (2.1 +- 0.5) X 10~(10) cm~3 molecule~(-1) sa~(-1), close to the gas kinetic limit. Absolute product branching ratio was estimeted over the channels yielding H atoms probed by resonance fluorescence in the vacuum ultraviolet: H + HCS or HSC (75 +-25)% . Ab initio studies of the different stationary points relevant to this reaction have been performed at the CCSD(T)/cc-pVTZ//QCISD/cc-pVDZ level. In agreement with the measured rate constant, the insertion transition structure leading to triplet HSCH is found lower in energy than the reactants. The reaction is found to proceed via H_2SC (~3A") intermediate that then rearrange to HSCH. On the basis of RRKM calculations, this last species leads mainly to HCS + H products.

机译：在室温下，在低压快速流动反应器中研究了多通道C + H_2S反应。从CBr_4与钾原子的反应获得碳原子。发现总速率常数为（2.1±0.5）×10〜（10）cm〜3分子〜（-1）sa〜（-1），接近气体动力学极限。在通过通道的荧光上确定绝对的产物支化比，产生在真空紫外中由共振荧光探测的H原子：H + HCS或HSC（75 + -25）％。已在CCSD（T）/ cc-pVTZ // QCISD / cc-pVDZ水平上进行了与该反应有关的不同固定点的从头算研究。与测得的速率常数一致，发现导致三重态HSCH的插入过渡结构的能量低于反应物。发现该反应通过H_2SC（〜3A“）中间体进行，然后重新排列为HSCH。根据RRKM计算，最后一种主要生成HCS + H产物。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第43期|共8页
作者
Nicolas Galland; Francoise Caralp; Marie-Therese Rayez; Yacine Hannachi; Jean-Christophe Loison; Gerard Dorthe; Astrid Bergeat;
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中图分类物理化学（理论化学）、化学物理学;
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1. Reaction of Carbon Atoms, C (2p~2, ~3P), with Hydrogen Sulfide, H_2S (X~1A_1): Overall Rate Constant and Product Channels [J] . Nicolas Galland, Francoise Caralp, Marie-Therese Rayez, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第43期

机译：碳原子C（2p〜2，〜3P）与硫化氢H_2S（X〜1A_1）的反应：总速率常数和产物通道
2. A Crossed Beam and ab Initio Investigation of the Reaction of Hydrogen Sulfide, H_2S(X~1A_1), with Dicarbon Molecules, C_2(X~1Σ_g~+) [J] . R. I. Kaiser, M. Yamada, Y. Osamura The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第19期

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Reaction of Carbon Atoms, C (2p~2, ~3P), with Hydrogen Sulfide, H_2S (X~1A_1): Overall Rate Constant and Product Channels

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