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time-dependent theoretical approach to the influence of laser fields on the resonance enhanced multi-photon ionization of SH radical

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Chinese Physics B 2009年第4期18卷 1479-1485页

作者：岳大光郑晓云刘浩王春兴孟庆田 College of Physics and Electronics Shandong Normal University

This paper reports that the （2＋1） resonance enhanced multi-photon ionization spectra of SH radical in external fields are simulated using the split-operator scheme of time-dependent wave-packet method. Two ionic states, i.e. a1△ and b1∑＋, are involved in the simulation. It gives the simulated photoelectron spectra, the population in each electronic state, as well as the projection of the wave-packet in each electronic state on different vibrational states. These results show that the so-called four-state model can represent the experimental results well.

关键词： photoelectron spectra time-dependent wave-packet method four-state model multiphoton ionization

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Differential Cross Sections for the H＋D2O→HD＋OD Reaction： a Full Dimensional State-to-State Quantum Dynamics Study

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Chinese Journal of Chemical Physics 2017年第1期30卷 16-24,I0001页

作者： Zhi-qiang Zhao Shu Liu Dong H. Zhang State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 China University of Chinese Academy of Sciences Beijing 100049 China

The time-dependent wave-packet method was employed to calculate the first full-dimensional state-to-state differential cross sections （DCS） for the title reaction with D2O in the ground and the first symmetric （100） and asymmetric stretching （001） excited states. The calculated DCSs for these three initial states are strongly backward peaked at low collision energies. With the increase of collision energy, these DCSs become increasingly broader with the peak position shifting gradually to a smaller angle, consistent with the fact that the title reaction is a direct reaction via an abstraction mechanism. It is found that the （100） and （001） states not only have roughly the same integral cross sections, but also have essentially identical DCS, which are very close to that for the ground state at the same total energy of reaction. The reaction produces a small fraction of OD in the v=1 state, with the population close to the relative reactivity between the ground and vibrationally excited states, therefore confirming the experimental result of Zare et al. and the local mode picture [J. Phys. Chem. 97, 2204 （1993）]. Unexpectedly, the stretching excitation reduces the rotation excitation of product HD at the same total energy.

关键词： State-to-state Differential cross section time-dependent wave-packet method

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