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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Product distribution in the photolysis of s-cis butadiene:a dynamics simulation
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Product distribution in the photolysis of s-cis butadiene:a dynamics simulation

机译：S-顺式丁二烯光解中的产物分布：动力学模拟

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摘要

In this paper,we report the results of nonadiabatic molecular dynamics computations on s-cis butadiene.Our objective was to understand the complex mechanism of the photolysis of this hydrocarbon through the analysis of an ensemble of trajectories computed with the hybrid MMVB method.Within the limitations of our computational strategy(the initial conditions and the limitations of the MMVB potential),our results suggest that some of the experimentally observed photoproducts such as s-trans butadiene,bicyclobutane,and Z,Z-butadienes(obtained by irradiating substituted E,E-butadienes)are exclusively formed through"dynamic paths" defined by certain subsets of trajectories that lie far from conventional minimum energy paths.In particular,concurrent double bond isomerization (e.g.,Z,Z->E,E isomerization)seems to be achieved by decary of a "dynamically locked intermediate",a metastable excited-stat species.
机译：在本文中，我们报告了对S-顺式丁二烯进行非绝热分子动力学计算的结果。我们的目标是通过分析使用混合MMVB方法计算的整体轨迹来了解这种烃光解的复杂机理。我们的计算策略的局限性（初始条件和MMVB势的局限性），我们的结果表明，一些实验观察到的光产物，例如s-反丁二烯，双环丁烷和Z，Z-丁二烯（通过辐照取代的E， E-丁二烯仅通过“动态路径”形成，该“动态路径”由远离常规最小能量路径的某些轨迹子集定义。特别是，并发双键异构化（例如Z，Z-> E，E异构化）似乎是通过十进制“动态锁定中间体”（亚稳态激发态物质）获得。

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