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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photodissociation of ICN at the Water/Chloroform Interface
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Photodissociation of ICN at the Water/Chloroform Interface

机译：ICN在水/氯仿界面处的光解离

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摘要

The photodissociation of ICN adsorbed at the water/chloroform liquid— liquid interface is studied using semiclassical molecular dynamics with nonadiabatic surface hopping. Several fundamental processes following the bond breakup of ICN adsorbed at the interface are compared with the same processes taking place in bulk water and bulk chloroform. These include cage escape, rotational relaxation of the CN product, recombination on the ground state to form ICN and INC, and their vibrational relaxation. The probability for cage escape at the liquid/liquid interface is larger than in the bulk of either liquid. Nonadiabatic transitions among the different electronic states have rates that are very similar in bulk water and at the interface but slightly more rapid in chloroform. The translational and rotational relaxation of the photofragments strongly depend on the final photodissociation outcome, but typically the dynamics in bulk water are slightly faster than at the water/chloroform interface and typically much faster than the behavior in bulk chloroform. The vibrational excitation of the ICN and INC products relaxes much slower in bulk chloroform than in bulk water, with the interface results falling in between, closer to the bulk water dynamics.
机译：使用半绝热表面跳变的半经典分子动力学研究了吸附在水/氯仿液-液界面上的ICN的光解离。将吸附在界面上的ICN的键断裂后的几个基本过程与在散装水和散装氯仿中发生的相同过程进行了比较。这些包括笼逃逸，CN产品的旋转弛豫，基态复合以形成ICN和INC以及它们的振动弛豫。笼子在液/液界面处逸出的可能性大于在两种液体中逸出的可能性。不同电子态之间的非绝热跃迁在散装水和界面处的速率非常相似，但在氯仿中的速率稍快。光碎片的平移和旋转弛豫在很大程度上取决于最终的光解离结果，但是通常散装水中的动力学比水/氯仿界面处的动力学稍快，并且通常比散装氯仿中的行为快得多。 ICN和INC产品的振动激发在散装氯仿中比在散装水中放慢得多，界面结果介于两者之间，更接近散装水动力学。

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