Quantum mechanical reaction probabilities via a discrete variable representation-absorbing boundary condition Green's function
Quantum mechanical reaction probabilities via a discrete variable representation-absorbing boundary condition Green's function
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通过离散变量表示吸收边界条件格林函数的量子力学反应概率
DOI：
10.1063/1.463088
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发表时间：
1992
影响因子：
4.4
通讯作者：
W. Miller
中科院分区：
文献类型：
--
作者：
T. Seideman;W. Miller
使用离散变量表示（DVR）和吸收边界条件（ABC）来构造输出绿色函数G（E+）λ lime→0（E+ie−H）−1，以及随后使用它来确定化学反应的累积反应概率，已经以几种重要的方式扩展了我们以前的工作[J. Chem. Phys. 96，4412（1992）]。特别是，本文给出了一个更彻底的推导和分析的DVR-ABC方法，显示了相同的DVR-ABC绿色的功能可以用来获得状态到状态（以及累积）的反应概率，推导出DVR的准确，多维沃森哈密顿量（参考过渡态），并提出了说明性的计算三维H+H2反应与零总角动量。
The use of a discrete variable representation (DVR) and absorbing boundary conditions (ABC) to construct the outgoing Green’s function G(E+)≡lime→0(E+ie−H)−1, and its subsequent use to determine the cumulative reaction probability for a chemical reaction, has been extended beyond our previous work [J. Chem. Phys. 96, 4412 (1992)] in several significant ways. In particular, the present paper gives a more thorough derivation and analysis of the DVR‐ABC approach, shows how the same DVR‐ABC Green’s function can be used to obtain state‐to‐state (as well as cumulative) reaction probabilities, derives a DVR for the exact, multidimensional Watson Hamiltonian (referenced to a transition state), and presents illustrative calculations for the three‐dimensional H+H2 reaction with zero total angular momentum.