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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dissipative Quantum Dynamics with Many Coupled Molecular States: Photodesorption from Metal Surfaces
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Dissipative Quantum Dynamics with Many Coupled Molecular States: Photodesorption from Metal Surfaces

机译：具有许多耦合分子态的耗散量子动力学：金属表面的光解吸

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摘要

A general density matrix treatment is presented for the localized dynamics of a molecular system strongly coupled to a medium, and leading to dissipation and fluctuation phenomena. A self-consistent field description allows for the response of the medium when this is driven away from equilibrium. The dynamics of the primary region is described with a dissipative potential within an atomic model, whereas the medium is described in a statistical manner in terms of dissipative rates. This treatment is applied to the femtosecond photodesorption of CO from the Cu(001) surface, in a model which includes several vibrational modes of the adsorbate, and the nonlinear response of the substrate metal treated with a modified optical Bloch equation. A computational procedure based on the split operator propagator and fast Fourier transform is applied to several studies with an increasing number of adsorbate degrees of freedom. It introduces a combination of discretization on a grid and expansions in basis sets of vibrational adsorbate states, to obtain results on yields of desorbed Co versus the fluence of the light pulse, in very good agreement with experimental results.
机译：对于与介质强烈耦合的分子系统的局部动力学，提出了一种通用的密度矩阵处理方法，该方法会导致耗散和波动现象。一个自洽的字段描述允许介质在离开平​​衡状态时做出响应。在原子模型中以耗散势来描述主要区域的动力学，而在耗散率方面以统计方式描述介质。在包括吸附物的几种振动模式的模型中，这种处理方法适用于飞秒从Cu（001）表面吸收CO的飞秒光解吸，以及使用改进的光学Bloch方程处理的基底金属的非线性响应。基于分离算子传播器和快速傅里叶变换的计算程序被应用于吸附量自由度不断增加的若干研究。它引入了在网格上离散化和振动吸附态基本集扩展的组合，以获得解吸Co的产量与光脉冲通量的结果，与实验结果非常吻合。

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