Coupled channel distorted wave calculations for the three‐dimensional H+H2 reaction
Coupled channel distorted wave calculations for the three‐dimensional H+H2 reaction
复制标题
三维H+H2反应的耦合通道畸变波计算
DOI：
10.1063/1.447367
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发表时间：
1984
影响因子：
4.4
通讯作者：
W. Miller
中科院分区：
文献类型：
--
作者：
G. Schatz;L. M. Hubbard;P. S. Dardi;W. Miller
在三维原子-硅藻反应碰撞中，利用精确的耦合通道非反应性波函数计算扭曲波反应性散射振幅，并将其应用于H+H2反应中，得到了一种确定反应截面和其他动力学信息的方法。非反应性波函数通过在渐近振动/旋转状态下使用截断展开来生成完全哈密顿量的耦合通道方程而获得。给出了将畸变波散射矩阵表达式显式简化为真实的值三维积分的方法，并介绍了利用宇称解耦、偶/奇解耦和耦合态近似简化计算的方法。H+H2的应用考虑了Porter-Karplus势面。反应几率、不透明度函数、微分截面和积分截面与精确量子计算结果的比较表明，该反应是一种非线性反应。
A method for determining cross sections and other dynamical information based on the use of accurate coupled channel nonreactive wave functions in an evaluation of the distorted wave reactive scattering amplitude is developed for three‐dimensional atom–diatom reactive collisions and applied to the H+H2 reaction. The nonreactive wave functions are obtained by using a truncated expansion in asymptotic vibration/rotation states to generate coupled channel equations in terms of the full Hamiltonian. Explicit reduction of the distorted wave scattering matrix expression to a real valued three‐dimensional integral is given and methods for simplifying the calculation through the use of parity decoupling, even/odd decoupling, and the coupled states approximation are introduced. The application to H+H2 considers the Porter–Karplus potential surface. Comparison of reaction probabilities, opacity functions, differential and integral cross sections with corresponding results from exact quantum calculations indicates t...