bond orders 是键级,键序的意思 比如:The bond orders ,net charges and the composition of molecular orbitals are calculated for the simplified ca3co409 model 简化的caco4o9模型的键级、净电荷和分子轨道组成可用相同的方法进行计算. 键级的计算用共振来考虑是最简单的.很明显,碳酸根中3个主要的共振式是等价...
orderCanonicalmolecularorbitalsPhotoelectronspectroscopyRecently, a new method to define the bond order for the canonical molecular orbitals according to the Lewis structure has been proposed. The new method provides a link between the MO and VB theories. Not only the ionization potentials, but also ...
Bond-order potentials are an appealing way to describe the cohesive energy of materials, because they are based on the rigourous quantum mechanics of electrons, they can be derived for semiconductors as well as transition metals, and they are suitable for large scale atomistic simulations, yielding...
Homolytic bond dissociation energy (BDE) of the (CON) bond for several N -alkoxyamines derived from 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and the co... E Megiel,A Kaim - 《Journal of Polymer Science Part A Polymer Chemistry》 被引量: 11发表: 2008年 Synthesis and Crystal Struc...
Bond-Order Potentials for Bridging the Electronic to Atomistic Modelling Hierarchies (2009). Bond-Order Potentials for Bridging the Electronic to Atomistic Modelling Hierarchies. in: NIC Series 42 - Multiscale Simulation Methods in Molecular Science, edited by J. Grotendorst, N. Attig, S. Blugel ...
A bond-order-bond-length-bond-strength (bond-OLS) correlation mechanism is presented for consistent insight into the origin of the shape-and-size dependence of a nanosolid, aiming to provide guidelines for designing nanomaterials with desired functions. It is proposed that the coordination number im...
下下载载后后可可ctrl+F搜搜索索题题目目,如如有有问问题题可可以以联联系系作作者者 Chapter 1 Materials and Devices: An Introduction 第第一一章章测测验验 1 单选 The basic unit of materials is___ , which can bond directly together to form materials, or convert into ions, or assemble int...
An angularly dependent many-atom expansion has recently been derived for the bond energy within the tight-binding model for electronic structure. It accounts properly for directional bonding in covalent materials. The application of the method to sp-valent systems is presented here. In particular, ...
The bond-order wave (BOW) phase of the extended Hubbard model (EHM) in one dimension (1D) is characterized at intermediate correlation U=4t by exact treatment of N-site systems. Linear coupling to lattice (Peierls) phonons and molecular (Holstein) vibrations are treated in the adiabatic approx...
Nelson based on balancing the intra-systemic contradiction (i.e., antisymmetry) between “order” and “chaos”. For the set task, it is proposed to combine two mutually opposite system-forming principles: “the principle of least action” and “the principle [...] Open Access Original ...