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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photodissociation of HC1 and DC1;Polarization of Atomic Photofragments
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Photodissociation of HC1 and DC1;Polarization of Atomic Photofragments

机译：HC1和DC1的光解离;原子光碎片的极化

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摘要

The complete angular momentum distributions and vector correlation coefficients (orientation and alignment) of ground-state Cl(~2P_(3/2)) and excited-state Cl(~2P_(1/2)) atoms resulting from the photodissociation of HC1 have been computed as a function of photolysis energy.Results for the corresponding H atom partner are also calculated and demonstrate that the H-atom produced is highly spin polarized.The theoretical results are determined using a time-dependent wave packet treatment of the dissociation dynamics based on ab initio potential energy curves,spin-orbit couplings,and dipole moments that have been reported previously [Alexander,M.H.;Pouilly,B.;Duhoo,T.J.Chem.Phys.1993,99,1752].The theoretical orientation and alignment parameters,a_Q~(k)(p)),that describe the coherent and incoherent contributions to the angular momentum distributions from the multiple dissociative states accessed by parallel and perpendicular transitions,are compared to experimental measurements made at 193 nm and excellent agreement is obtained.Theoretical predictions of the a_Q~(K)(p) parameters for the isotopically substituted species DC1,for which no experiments have yet been carried out,are reported and contrasted to the analogous HC1 results.The results for the H atom spin polarizations are discussed in the context of three static models whose strengths and limitations are highlighted.
机译：HC1的光解离导致的基态Cl（〜2P_（3/2））和激发态Cl（〜2P_（1/2））原子的完整角动量分布和矢量相关系数（方向和对准）具有通过计算光解能量的函数，还计算了相应的H原子配偶体的结果，并证明生成的H原子是高度自旋极化的。使用基于时间的波包处理解离动力学方法确定了理论结果关于从头开始的势能曲线，自旋轨道耦合和偶极矩的报道[Alexander，MH; Pouilly，B。; Duhoo，TJChem.Phys.1993,99,1752]。理论取向和排列参数，a_Q〜（k）（p）），描述了通过平行和垂直跃迁访问的多个解离态对角动量分布的相干和非相干贡献，与193 n并获得了极好的一致性。报道了尚未进行任何实验的同位素取代物种DC1的a_Q〜（K）（p）参数的理论预测，并与类似的HC1结果进行了对比。在三个静态模型的背景下讨论了H原子的自旋极化，强调了其优势和局限性。

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