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首页> 外文期刊>Physical chemistry chemical physics: PCCP >A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer: an ah initio potential energy surface and its empirical valence bond model
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A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer: an ah initio potential energy surface and its empirical valence bond model

机译：7-氮杂吲哚二聚体的激发态双质子转移反应的理论研究：ah初始势能面及其经验价键模型

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摘要

Double proton transfer (DPT) reaction of a 7-azaindole dimer in the first ππ* electronically excited state was studied theoretically. We investigated the reaction mechanism through constructing a full dimensional empirical valence bond potential energy function (PEF) based on potential energies evaluated by ab initio molecular orbital methods, and carrying out quantum dynamics calculations with the PEF. Potential energy surfaces of the DPT obtained at the multi-reference perturbation level of theory favors a concerted DPT mechanism, although a stepwise channel is suggested to open for an excited initial vibrational state. Reduced two dimensional quantum dynamics calculations for a reaction surface Hamiltonian of DPT coordinates were performed. Time constants of the reaction were evaluated to be on the order of picoseconds, which is consistent with experiments. On the other hand, the computed kinetic isotope effect deviates from experimental evidence, suggesting the importance of intermolecular stretching motion, which is not explicit in the present calculations for the quantum effect.
机译：理论上研究了第一个ππ*电子激发态的7-氮杂吲哚二聚体的双质子转移（DPT）反应。我们通过基于从头算分子轨道方法评估的势能，构建了一个全维的经验价键势能函数（PEF），并使用PEF进行了量子动力学计算，从而研究了反应机理。在理论的多参考扰动水平下获得的DPT的势能面有利于协调一致的DPT机制，尽管建议为激励的初始振动状态打开逐步通道。对DPT坐标的反应表面哈密顿量进行了简化的二维量子动力学计算。反应的时间常数估计为皮秒级，这与实验一致。另一方面，计算出的动力学同位素效应偏离了实验证据，表明了分子间拉伸运动的重要性，这在目前的量子效应计算中并不明确。

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