Two-dimensional surrogate Hamiltonian investigation of laser-induced desorption of NO/NiO(100).
Two-dimensional surrogate Hamiltonian investigation of laser-induced desorption of NO/NiO(100).
复制标题
NO/NiO(100) 激光诱导解吸的二维替代哈密顿量研究。
DOI：
10.1063/1.2140697
复制
发表时间：
2006
期刊：
影响因子：
--
通讯作者：
T. Klüner
中科院分区：
文献类型：
--
作者：
S. Dittrich;H. Freund;C. Koch;R. Kosloff;T. Klüner
本文从第一性原理出发，研究了NO在NiO（100）表面的光脱附过程，并用替代哈密顿量方法处理了NO的电子弛豫过程。两个核自由度的吸附物-基板系统考虑。为了执行量子动力学波包计算，必须引入具有一维数据分解的大规模并行实现。计算的解吸概率和速度分布与实验数据定性一致。的结果进行比较，随机波包计算，其中足够大的数量的量子轨迹内传播跳跃波包的情况。
The photodesorption of NO from NiO(100) is studied from first principles, with electronic relaxation treated by the use of the surrogate Hamiltonian approach. Two nuclear degrees of freedom of the adsorbate-substrate system are taken into account. To perform the quantum dynamical wave-packet calculations, a massively parallel implementation with a one-dimensional data decomposition had to be introduced. The calculated desorption probabilities and velocity distributions are in qualitative agreement with experimental data. The results are compared to those of stochastic wave-packet calculations where a sufficiently large number of quantum trajectories is propagated within a jumping wave-packet scenario.