State-to-state reactive scattering using reactant–product decoupling

Marko T Cvitas; Stuart C Althorpe

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State-to-state reactive scattering using reactant–product decoupling

机译：使用反应物-产物解耦的状态间反应性散射

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In this paper, we review a quantum wave packet method for computing state-to-state quantumdynamics of three-atom and four-atom bimolecular reactions using the reactant—productdecoupling (RPD) approach. The long propagation times needed in order to extractstate-to-state observables cover geometries at which the fragments are far apart on the reactantand product side of the reaction valley. To alleviate the coordinate problem, we partition thecoordinate space into three regions, describing reactants, products and the interaction regioneach using a basis set optimized for the particular region. The wave packet is propagatedsimultaneously over all three regions, and it is transferred between the regions using a systemof artificial reflecting and absorbing potentials. We review the accuracy and efficiency of themethod and comment on its prospects for yielding accurate differential cross sections offour-atom reactions in the near future.

机译：在本文中，我们回顾了一种使用反应物-产物去耦（RPD）方法计算三原子和四原子双分子反应的状态间量子动力学的量子波包方法。提取状态间可观察物所需的长传播时间覆盖了这样的几何形状，即碎片在反应谷的反应物和产物侧相距很远。为了减轻坐标问题，我们使用针对特定区域优化的基础集将坐标空间划分为三个区域，分别描述了反应物，产物和相互作用区域。波包在所有三个区域上同时传播，并使用人工反射和吸收电势系统在区域之间传输。我们回顾了该方法的准确性和效率，并对其在不久的将来产生四原子反应的精确差分横截面的前景进行了评论。

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《Physica Scripta: An International Journal for Experimental and Theoretical Physics》 |2009年第4期|共7页
作者
Marko T Cvitas; Stuart C Althorpe;
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正文语种 eng
中图分类物理学;
关键词
State-to-state; reactant–product; decoupling;

机译：状态对状态;反应物－产物;去耦;

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专利

1. REACTANT-PRODUCT DECOUPLING FOR STATE-TO-STATE REACTIVE SCATTERING - FURTHER PARTITIONING IN THE PRODUCT ARRANGEMENTS [J] . Kouri DJ., Peng T., Zhang JHZ., Chemical Physics Letters . 1996,第5期

机译：反应物-产品解耦用于状态对状态的活性散射-在产品布置中进一步分配
2. A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H_2 → H_2O + H [J] . Marko T. Cvita?, Stuart C. Althorpe The Journal of Chemical Physics . 2013,第6期

机译：使用反应物-产物解耦的状态间反应性散射的Chebyshev方法：OH + H_2→H_2O + H
3. State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H_2 → H_2O + H (J = 0) [J] . Cvita? M.T., Althorpe S.C. The Journal of Chemical Physics . 2011,第2期

机译：使用反应物-产物解耦在六个维度上进行状态到状态的反应性散射：OH + H_2→H_2O + H（J = 0）
4. State-to-state Kinetics and Transport Properties of a Reactive Air Flow Near a Re-entering Body Surface [C] . I. Armenise, M. Capitelli, E. V. Kustova International Symposium on Rarefied Gas Dynamics . 2005

机译：在重新进入体表附近的反应气流的状态到状态动力学和运输性能
5. CROSSED MOLECULAR BEAM STUDY OF THE REACTIVE SCATTERING OF POTASSIUM PLUSIODINE: PRODUCT POTASSIUM-IODIDE RECOIL (VELOCITY-ANGLE) DISTRIBUTIONS AND ENERGY DEPENDENCE OF REACTION CROSS-SECTION. [D] . GILLEN, KEITH THOMAS. 1970

机译：钾正碘反应性散射的交叉分子束研究：碘化钾产物的回弹（速度角）分布和反应截面的能量依赖性。
6. Decoupling the Contributions of ZnO and Silica in the Characterization of Industrially-Mixed Filled Rubbers by Combining Small Angle Neutron and X-Ray Scattering [O] . Mariapaola Staropoli, Dominik Gerstner, Aurel Radulescu, 2020

机译：通过小角度中子和X射线散射相结合来分离ZnO和二氧化硅在工业混合填充橡胶表征中的作用
7. Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates [O] . Sun, Zhigang 2010

机译：从反应物Jacobi坐标中的波包中提取状态到反应散射属性
8. State-to-state inelastic and reactive molecular beam scattering from surfaces [R] . Lykke, K. R., Kay, B. D. 1990

机译：从表面到状态到非弹性和反应性分子束的散射

State-to-state reactive scattering using reactant–product decoupling

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