Femtosecond photodesorption of small molecules from surfaces: a theoretical investigation from first principles.
Femtosecond photodesorption of small molecules from surfaces: a theoretical investigation from first principles.
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表面小分子的飞秒光解吸：基于第一原理的理论研究。
DOI：
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发表时间：
2003
影响因子：
8.6
通讯作者：
R. Kosloff
中科院分区：
文献类型：
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作者：
C. Koch;T. Klüner;H. Freund;R. Kosloff
开发了表面光化学激发和弛豫过程的微观模型。我们的研究基于从头计算和替代哈密顿方法，将表面电子空穴对视为两能级系统的浴。获得实验观察范围内的解吸概率和速度。计算激发态寿命，并预测可观测量对脉冲长度的依赖性。
A microscopic model for the excitation and relaxation processes in photochemistry at surfaces is developed. Our study is based on ab initio calculations and the surrogate Hamiltonian method treating surface electron-hole pairs as a bath of two-level systems. Desorption probabilities and velocities in the experimentally observed range are obtained. The excited state lifetime is calculated, and a dependence of observables on pulse length is predicted.