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首页> 外文期刊>The Journal of Chemical Physics >Nonequilibrium versus equilibrium molecular dynamics studies of solvation dynamics after photoexcitation of OCIO
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Nonequilibrium versus equilibrium molecular dynamics studies of solvation dynamics after photoexcitation of OCIO

机译：OCIO光激发后溶剂化动力学的非平衡与平衡分子动力学研究

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The results of our earlier work [C.Brooksby,O.V.Prezhdo,and P.J.Reid,J.Chem.Phys.119,9111 (2003)] rationalizing the surprisingly weak solvent dependence of the dynamics following photoexcitation of chlorine dioxide in water,chloroform,and cyclohexane are thoroughly tested.Comparisons are made between equilibrium and nonequilibrium solvent response,equilibrium response in the ground and excited electronic states,as well as the cumulant and direct evaluation of the optical response function.In general,the linear response and cumulant approximations are found to hold,although minor deviations are found with all solvents.The ground state,linear response,and cumulant data show best agreement with experiment,most likely due to the better tested ground-state force field and the robust behavior of the linear response and cumulant approximations.The main conclusion of our earlier work explaining the weak solvent dependence by the domination of the van der Waals interaction component remains intact within the more advanced treatments.However,the molecular origin of this surprising experimental observation is different in water and chloroform compared to cyclohexane.
机译：我们早期工作的结果[C.Brooksby，OVPrezhdo和PJReid，J.Chem.Phys.119,9111（2003）]使水，氯仿，对平衡和非平衡溶剂响应，基态和激发电子态的平衡响应以及光学响应函数的累积量和直接值进行比较。通常，线性响应和累积量近似为被发现保持不变，尽管在所有溶剂中都发现了很小的偏差。基态，线性响应和累积数据与实验显示出最佳的一致性，这很可能是由于测试了更好的基态力场以及线性响应和我们早期工作的主要结论仍然是诠释了范德华相互作用组分对溶剂的弱依赖性然而，与环己烷相比，这种令人惊讶的实验观察的分子起源在水和氯仿中是不同的。

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