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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Matrix Treatment of the Nonmarkovian Dissipative Dynamics of Adsorbates on Metal Surfaces
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Density Matrix Treatment of the Nonmarkovian Dissipative Dynamics of Adsorbates on Metal Surfaces

机译：密度矩阵法处理金属表面吸附物的非马尔可夫耗散动力学

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摘要

A density matrix treatment is presented for the vibrational relaxation of the frustrated translational mode of a molecule adsorbed on a metal surface.The system is modeled as a vibrating adsorbate oscillator coupled to a bath of harmonic oscillators representing either phonons or electronic density fluctuations.The integrodifferential equations for time evolution of the density matrix including a (nonmarkovian) delayed dissipation are solved using a generalized Runge-Kutta scheme.The equations are also solved in the instantaneous dissipation and the Markov limits,to ascertain their validity.Numerical results are presented for Na/Cu,CO/Cu,and CO/Pt systems.The population of an initially excited state is given over time for varying temperatures and shows that memory effects are needed in a proper description valid even at short times.Calculations of populations for different coupling strengths between the adsorbate species and the substrate metal surface indicate that a weaker coupling leads to increased oscillation amplitudes and longer relaxation times.The time evolution of quantum coherence is also described.
机译：提出了一种密度矩阵处理方法，用于振动吸附在金属表面上的分子的平移平移模式的振动弛豫，该系统的模型为振动的吸附物振荡器，耦合到代表声子或电子密度波动的谐波振荡器池中。使用广义的Runge-Kutta格式求解了包含（非马尔可夫）延迟耗散的密度矩阵的时间演化方程，并在瞬时耗散和Markov极限中求解了这些方程，以确定它们的有效性。 / Cu，CO / Cu和CO / Pt系统。随着时间的变化，会给出初始激发态的总体，并且表明在适当的描述中也需要记忆效应，即使在短时间内也有效。不同耦合的总体计算吸附物种类与基底金属表面之间的强度表明耦合强度较弱从而增加了振荡幅度，延长了弛豫时间。还描述了量子相干的时间演化。

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