Catchment region partitioning of energy hypersurfaces, I
Catchment region partitioning of energy hypersurfaces, I
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能量超曲面的集水区域划分，I
DOI：
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发表时间：
1981
期刊：
影响因子：
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通讯作者：
P. Mezey
中科院分区：
文献类型：
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作者：
P. Mezey
将分子系统的内坐标空间划分为能量超曲面各临界点的集水区。划分是基于最速下降路径到等价类的排序。这些集水区及其边界的属性进行了分析和化学结构，反应路径和反应机理的概念进行了讨论的Born-Oppenheimer和能量超曲面近似的框架内。研究了能量超曲面的化学反应域与集水区之间的关系，以及由不稳定域D μ，μ ≥ 1引起的反应机制“分支”模型.
The space of internal coordinates of a molecular system is partitioned into catchment regions of various critical points of the energy hypersurface. The partitioning is based on an ordering of steepest descent paths into equivalence classes. The properties of these catchment regions and their boundaries are analyzed and the concepts of chemical structure, reaction path and reaction mechanism are discussed within the framework of the Born-Oppenheimer and energy hypersurface approximations. Relations between catchment regions and the chemically important reactive domains of energy hypersurfaces, as well as models for “branching” of reaction mechanisms, caused by instability domainsDμ, μ ≥ 1, are investigated.