论文标题
具有非理想键角系统中的最大瓦伦特轨道
Maximally valent orbitals in systems with non-ideal bond-angles
论文作者
论文摘要
为了追求具有非理想键角系统的最小基础，在这项工作中，我们试图指出给定系统中主要的重叠轨道的确切取向，以使它们最大程度地代表通过系统范围内的共价相互作用。我们根据代表性的各种分子和分层系统，根据原子化轨道构建了Mayer的债券订单，类似于Wiberg的债券指数。我们将它们视为对键合和非键入轨道的公正最大局部描述，以及通过它们在最近邻居之间通过它们的电子隧穿的能量，以描述共价相互作用的不同物理方面，这不一定由单个独特的原子或粘合轨道或键合轨道表现出来。
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that they maximally represent the covalent interactions through out the system. We compute Mayer's bond order, akin to the Wiberg's bond index, in the basis of atomic Wannier orbitals with customizable non-degenerate hybridization constructed from first principles, in a representative variety of molecules and layered systems. We put them in perspective with unbiased maximally localized descriptions of bonding and non-bonding orbitals, and energetics to tunneling of electrons through them between nearest neighbours, to describe the different physical aspects of covalent interactions, which are not necessarily represented by a single unique set of atomic or bonding orbitals.
