首页> 外文期刊>Molecular Physics:An International Journal at the Interface Between Chemistry and Physics >Translational energy dependence of the Cl + CH4(v b = 0, 1) reactions: a joint crossed-beam and quasiclassical trajectory study
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Translational energy dependence of the Cl + CH4(v b = 0, 1) reactions: a joint crossed-beam and quasiclassical trajectory study

机译:Cl ++ CH 4 (v b ≥= 0,≥1)反应的平移能量依赖性:联合交叉束和准经典轨迹研究

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The Cl + CH4(v b = 0, 1) reactions were studied over a wide range of collision energies, from threshold up to 20 kcal mol−1, using joint experimental and theoretical methods. Experiments were performed under crossed-beam conditions using a time-sliced velocity imaging detection method. Both the pair-correlated integral and differential cross sections were measured. Theoretically, quasiclassical trajectory calculations were performed on a highly accurate ab initio potential energy surface. The computed results show very good agreement with experimental findings. The underlying reaction mechanisms are as below: the formation of HCl(v′ = 0) products is mainly governed by direct scatterings, whereas the HCl(v′ = 1) channel is mediated by a time-delayed mechanism, likely invoking reactive resonances. In addition, the spin-orbit excited Cl*(2 P 1/2) reactivity was experimentally characterized. The results compare favourably with a recently reported reduced dimensionality quantum dynamics calculation, and with the previous reports on the isotopically analogous reactions. Possible involvement of resonances in this spin-orbit nonadiabatic process is suggested and awaits further investigations.View full textDownload full textKeywordstime-sliced image, pair-correlated distribution, quasiclassical trajectory, peripheral reaction dynamicsSubject classification codeschemical dynamics and spectroscopyRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2012.662600
机译:Cl + + CH 4 (v b ≥0,1)反应研究了广泛的碰撞能量,从使用联合的实验和理论方法,阈值最高可达20 kcal·mol â1。使用时间切片速度成像检测方法在交叉光束条件下进行实验。测量了成对相关的积分和微分截面。从理论上讲,准经典轨迹计算是在高精度的从头算势能面上进行的。计算结果表明与实验结果非常吻合。潜在的反应机理如下:HCl(vâ€= 0)产品的形成主要受直接散射支配,而HCl(vâ€== 1)通道是介导的。通过延时机制,可能会引起反应性共振。另外,对自旋轨道激发的Cl *( 2 P 1/2 )反应性进行了表征。该结果与最近报道的降维量子动力学计算以及与以前关于同位素类似反应的报道相比具有优势。建议在这个自旋轨道非绝热过程中可能涉及共振,并等待进一步的研究。查看全文下载全文关键词时间分割图像,成对相关分布,准经典轨迹,外围反应动力学主题分类代码化学动力学和光谱学相关的var addthis_config = {ui_cobrand:“泰勒和弗朗西斯在线”,services_compact:“ citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,更多”,发布号:“ ra-4dff56cd6bb1830b”};添加到候选列表链接永久链接http://dx.doi.org/10.1080/00268976.2012.662600

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