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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Local Spin III: Wave Function Analysis along a Reaction Coordinate, H Atom Abstraction, and Addition Processes of Benzyne
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Local Spin III: Wave Function Analysis along a Reaction Coordinate, H Atom Abstraction, and Addition Processes of Benzyne

机译：局部自旋III：沿反应坐标，H原子抽象和苯炔加成过程的波函数分析

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摘要

The recently derived local spin operator directly determines the spin state of an atom or molecular fragment A, whereas the operator represents the Heisenberg Hamiltonian spin coupling between A and B. Although one typically associates such spin properties with open-shell molecules, in the single-determinant molecular orbital approximation, these operators may be related to chemically relevant quantities such as bond order regardless of whether the system has unpaired electrons. Here we demonstrate the usefulness of these operators as molecular properties that can be applied to wave functions for which many properties are not defined, namely, multideterminant wave functions. Analysis of the wave functions of o-, m-, and p-benzyne indicates that these spin operators are able to detect subtle differences in electronic structure within a series of isomers with unpaired electrons. Hydrogen atom addition and abstraction processes are then used to illustrate that the operators are able to track changes in a wave function along a reaction coordinate and to obtain chemically relevant information about the development of radical character on an atom and the extent of spin coupling between atoms that are involved in bond formation.
机译：最近推导的局部自旋算符直接确定原子或分子片段A的自旋态，而算符表示A和B之间的海森堡哈密顿自旋耦合。尽管通常将这种自旋特性关联对于开壳分子，在单行列分子轨道近似中，这些操纵子可能与化学相关量（例如键序）有关，而与系统是否具有不成对的电子无关。在这里，我们证明了这些算子作为分子性质的有用性，可以将其应用于未定义许多性质的波函数，即多行波函数。对邻，间和对苄基苯的波函数的分析表明，这些自旋算子能够检测出具有不成对电子的一系列异构体中电子结构的细微差异。然后使用氢原子加成和提取过程来说明算子能够跟踪波函数沿反应坐标的变化，并获得有关原子上自由基特征的发展以及原子之间自旋耦合程度的化学相关信息参与债券形成。

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