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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibronic coupling effects in resonant auger spectra of H_2O
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Vibronic coupling effects in resonant auger spectra of H_2O

机译：H_2O共振俄歇螺旋能谱中的振动耦合效应

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摘要

We present a theoretical investigation of the resonant Auger effect in gas-phase water. As in our earlier work, the simulation of nuclear dynamics is treated in a one-step picture, because excitation and decay events cannot be disentangled. Extending this framework, we now account for the vibronic coupling in the cationic final states arising from degeneracies in their potential energy surfaces (PESs). A diabatization of the cationic states permits a correct treatment of non Born-Oppenheimer dynamics leading to a significantly better agreement with experimental results. Moreover, we arrive at a more balanced understanding of the various spectral features that can be attributed to nuclear motion in the core-excited state or to vibronic coupling effects. The nuclear equations of motion have been solved using the multiconfiguration time-dependent Hartree (MCTDH) method. The cationic PESs were recalculated using the coupled electron pair approach (CEPA) whereas previously a multireference configuration interaction method had been employed.
机译：我们目前对气相水中共振俄歇效应的理论研究。就像我们早期的工作一样，核动力学的模拟是一步一步处理的，因为激发和衰减事件无法解开。扩展这个框架，我们现在考虑由于其势能面（PESs）的简并而在阳离子最终状态下发生的电子耦合。阳离子态的绝热作用可以对非Born-Oppenheimer动力学进行正确处理，从而与实验结果明显更好地吻合。而且，我们对各种光谱特征有了更平衡的理解，这些光谱特征可以归因于核心激发态的核运动或电磁耦合效应。运动的核方程已使用多配置时变哈特里（MCTDH）方法求解。使用偶合电子对方法（CEPA）重新计算阳离子PES，而先前已使用多参考构型相互作用方法。

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