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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Anisotropy Effects in Methyl Chloride Ionization by Metastable Neon Atoms at Thermal Energies
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Anisotropy Effects in Methyl Chloride Ionization by Metastable Neon Atoms at Thermal Energies

机译：在热能作用下亚稳态氖原子在氯甲烷电离中的各向异性效应

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摘要

Quasiclassical trajectory calculations have been carried out for the Penning ionization reaction Ne~*(~3P_(2,0)) + CH_3Cl → CH_3Cl~+(X, A, B) + Ne + e~-. The calculations have been performed, within the rigid rotor approximation, for the translational energy range of 0.04-0.2 eV. The interaction potential of the colliding Ne~*-CH_3Cl system has been semiempirically estimated. The ionization probability has been determined, within the assumption that ionization occurs at the turning point, using a model which takes into account both geometry of the intermediate complex and ab initio electron density distribution of the orbitals involved on ionization. Calculations carried out for different rotational states (j = 0, 7, 14, 21, and 28, being j = 14 the most populated rotational level at 300 K) manifest the influence of CH_3Cl rotation on partial (that is for specific X, A, B electronic states of CH_3Cl~+) and total ionization. Results averaged for the populated rotational levels at 300 K show that total ionization cross section decreases with translational energy. The branching ratio to X and A states also decreases, while that to the B state increases. These results fairly reproduce previous experimental results on the energy dependence total ionization cross section and branching ratios for the production of CH_3Cl~+, CH_2Cl~+, and CH_3~+ ions.
机译：已经对潘宁电离反应Ne〜*（〜3P_（2,0））+ CH_3Cl→CH_3Cl〜+（X，A，B）+ Ne + e〜-进行了准经典轨迹计算。已在刚性转子近似值范围内对0.04-0.2 eV的平移能量范围进行了计算。 Ne〜* -CH_3Cl碰撞体系的相互作用势已通过半经验估计。在考虑电离发生在转折点的假设的前提下，已使用考虑了中间配合物的几何形状和电离涉及的轨道的从头算起的电子密度分布的模型确定了电离概率。针对不同的旋转状态（j = 0、7、14、21和28，j = 14，在300 K时人口最多的旋转水平）进行的计算表明，CH_3Cl旋转对部分旋转（即特定X，A ，CH_3Cl〜+的B电子态和总电离。在300 K时，填充的旋转能级的平均结果表明，总电离截面随平移能而降低。到X和A状态的支化率也降低，而到B状态的支化率增加。这些结果很好地再现了先前关于生成CH_3Cl〜+，CH_2Cl〜+和CH_3〜+离子的能量依赖性总电离截面和支化比的实验结果。

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