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Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

机译：指数关系捕捉相互作用量子原子（IQa）方法的原子短程排斥

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A topological atom is a quantum object with a well-defined intra-atomic energy, which includes kinetic energy, Coulomb energy, and exchange energy. In the context of intermolecular interactions, this intra-atomic energy is calculated from supermolecular wave functions, by using the topological partitioning. This partitioning is parameter-free and invokes only the electron density to obtain the topological atoms. In this work, no perturbation theory is used; instead, a single wave function describes the behavior of all van der Waals complexes studied. As the monomers approach each other, frontier atoms deform, which can be monitored through a change in their shape and volume. Here we show that the corresponding atomic deformation energy is very well described by an exponential function, which matches the well-known Buckingham repulsive potential. Moreover, we recover a combination rule that enables the interatomic repulsion energy between topological atoms A and B to be expressed as a function of the interatomic repulsion energy between A and A on one hand, and between B and B on the other hand. As a result a link is established between quantum topological atomic energies and classical well-known interatomic repulsive potentials.

机译：拓扑原子是具有明确定义的内部原子能的量子对象，其中包括动能，库仑能和交换能。在分子间相互作用的情况下，通过使用拓扑划分，从超分子波函数计算出该原子内能。这种划分是没有参数的，并且仅调用电子密度来获得拓扑原子。在这项工作中，没有使用扰动理论。相反，一个波动函数描述了所研究的所有范德华复合物的行为。随着单体彼此接近，前沿原子发生变形，可以通过其形状和体积的变化进行监测。在这里，我们表明，相应的原子变形能很好地由指数函数描述，该函数与众所周知的白金汉排斥势相匹配。此外，我们恢复了一个组合规则，该规则使拓扑原子A和B之间的原子间排斥能一方面表示为A和A之间，另一方面是B与B之间的原子间排斥能的函数。结果，在量子拓扑原子能和经典的众所周知的原子间排斥势之间建立了联系。

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Wilson, Alex; Popelier, Paul;
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年度 2016
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1. Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method [J] . Wilson Alex L., Popelier Paul L. A. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第48期

机译：从相互作用量子原子（IQA）方法捕获原子短程排斥的指数关系
2. Physical Nature of Interactions in Zn~(II) Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies [J] . Ignacy Cukrowski, Jurgens H. de Lange, Mariusz Mitoraj The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第3期

机译：Zn〜（II）与2,2'-联吡啶的配合物的相互作用的物理性质：分子中的原子量子理论（QTAIM），相互作用的量子原子（IQA），非共价相互作用（NCI）和与自然轨道耦合的扩展跃迁态化学价比较（ETS-NOCV）
3. Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms [J] . Dillen J. International Journal of Quantum Chemistry . 2013,第17a18期

机译：拥塞的分子。空间排斥力在哪里？用量子原子相互作用的方法分析电子密度
4. Atomistic Simulations in Nanostructures Composed of Tens of Millions of Atoms: Importance of long-range Strain Effects in Quantum Dots [C] . M. Korkusinski, G. Klimeck, H. Xu, 2005 NSTI Nanotechnology Conference and Trade Show(NSTI Nanotech 2005) vol.2 . 2005

机译：数以千万计的原子组成的纳米结构中的原子模拟：量子点中远距离应变效应的重要性
5. FFLUX: Towards a Force Field Based on Interacting Quantum Atoms and Kriging [D] . Maxwell, Peter I. 2017

机译：FFLUX：基于相互作用的量子原子和Kriging的力场
6. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation [O] . Ibon Alkorta, Arnaldo F. Silva, Paul L. A. Popelier 2020

机译：电子相互作用的显式分析卤素键的相互作用量子原子（IQA）和相对能梯度（REG）研究
7. Physical nature of interactions in Zn^{II} complexes with 2,2′-bipyridyl : quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies [O] . Cukrowski, Ignacy, Lange, Jurgens H. de, Mitoraj, Mariusz 2014

机译：Zn ^ {II}与2,2'-联吡啶的配合物的相互作用的物理性质：分子中的原子量子理论（QTAIM），相互作用的量子原子（IQA），非共价相互作用（NCI）和与自然轨道耦合的扩展跃迁态用于化学价（ETS-NOCV）比较研究
8. Atomistic simulations in nanostructures composed of tens of millions of atoms: importance of long-range strain effects in quantum dots [R] . Korkusinski, M., Klimeck, G., Xu, G., 2005

机译：由数千万个原子组成的纳米结构中的原子模拟：量子点中长程应变效应的重要性

Exponential Relationships Capturing Atomistic Short-Range Repulsion from the Interacting Quantum Atoms (IQA) Method

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