Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.
Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method.
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通过多配置时间相关 Hartree 方法计算三原子反应的状态到状态横截面。
DOI：
10.1063/1.4872157
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发表时间：
2014
期刊：
影响因子：
--
通讯作者：
Zhigang Sun
中科院分区：
文献类型：
--
作者：
Bin Zhao;Donghui Zhang;Soo;Zhigang Sun
介绍了使用多配置时间相关 Hartree (MCTDH) 方法的三原子反应散射的量子态到态积分和微分截面框架，其中应用了 Heidelberg MCTDH 包的修改版本。该系统仅使用非负螺旋性量子数来采用奇偶校验，这将角度自由度中单粒子函数的基集大小减少了近一半。初始波包是在空间固定框架中构建的，可以准确地考虑离心势。通过使用基于反应物坐标的方法，可以准确地提取产物状态解析信息。给出了 H + H2 反应散射的测试计算。这项工作展示了 MCTDH 方法提取准确的状态到状态积分和微分截面的能力。作为解决高维问题的有效方案，MCTDH 方法可能有望用于研究多原子反应系统的产物状态分辨截面。
A framework for quantum state-to-state integral and differential cross sections of triatomic reactive scattering using the Multi-Configuration Time-Dependent Hartree (MCTDH) method is introduced, where a modified version of the Heidelberg MCTDH package is applied. Parity of the system is adopted using only non-negative helicity quantum numbers, which reduces the basis set size of the single particle functions in angular degree of freedom almost by half. The initial wave packet is constructed in the space-fixed frame, which can accurately account for the centrifugal potential. By using the reactant-coordinate-based method, the product state-resolved information can be accurately extracted. Test calculations are presented for the H + H2 reactive scattering. This work demonstrates the capability of the MCTDH method for extracting accurate state-to-state integral and differential cross sections. As an efficient scheme for high-dimensional problems, the MCTDH method may be promising for the study of product state-resolved cross sections for polyatomic reactive systems.
H2 与 D2 碰撞时的旋转振动能量转移：全维波包传播研究
影响因子：
1.7
作者：
F. Otto;F. Gatti;H.-D. Meyer
通讯作者：
H.-D. Meyer
DOI：
10.1063/1.3684631
发表时间：
2012-02
期刊：
The Journal of chemical physics
影响因子：
--
作者：
R. Welsch;F. Huarte-Larrañaga;U. Manthe
通讯作者：
R. Welsch;F. Huarte-Larrañaga;U. Manthe