欲了解化学分子中电子分布的情况,目前较完整的理论即是分子轨域理论(Molecular Orbital Theory).通常在大一的普通化学课程内容中会作简单的介绍,其实在高中化学课程中也已具有σ键、π键的概念了,只是不甚完整.而普化内容中仅谈到最简单的双原子分子,当分子变大或其中所含原子数目较多时,分子轨域很快就变得很复杂....
欲了解化学分子中电子分布的情况,目前较完整的理论即是分子轨域理论(Molecular Orbital Theory).通常在大一的普通化学课程内容中会作简单的介绍,其实在高中化学课程中也已具有σ键、π键的概念了,只是不甚完整.而普化内容中仅谈到最简单的双原子分子,当分子变大或其中所含原子数目较多时,分子轨域很快就变得很复杂....
MO法（Molecular Orbital theory）是一种用来预测分子性质的理论模型 它建立在电子结构理论的基础上，根据分子的电子结构来预测分子的性质 在用MO法预测下列双原子分子或离子哪个最稳定时，应当先考虑它们的电子结构 根据MO法，分子或离子的稳定性与其电子结构有很大的关系 C2+：C2+是一个离子，它的结构为...
Density Functional TheorySimplified models (model A: [(PhNCH 2CH 2) 3N]Mo; model B: [(PhNCH 2CH 2) 3N]Mo–N 2) based on triamidoamine complexes were proposed to evaluate the electrostatic/orbital effects of the phenyl rings on complexation and reduction of N 2. The effect of systematic...
Small homonuclear Aum (m ≤ 5) and bimetallic PtAun (n ≤ 4) clusters were studied using density functional theory. Both homonuclear and bimetallic clusters tend to form compact two-dimensional structures. All the low-lying Aum clusters have delocalized highest occupied molecular orbitals (HOMOs)...
Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials. Phys. Rev. B 80, 165203 (2009). Article ADS CAS Google Scholar Moiseyev, N. Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling. ...
The dissertation is devoted to the properties study of diamond and zinc nitride semiconductor materials from first-principles, molecular orbital theory and semiconductor theory. 本论文的工作是通过第一性原理计算,结合分子轨道理论和半导体理论等对金刚石和氮化锌半导体电子材料的相关性质进行探索和研究。 更多例...
Adsorption of N2 and N2O at various sites on Ni(7 5 5) has been investigated by density functional theory (DFT) method (periodic DMol3). Several possible adsorption structures (attaching the nitrogen atom to the surface, or lying parallel) are found for both molecules. There is...
in Electronic Density Functional Theory: Recent Progress and New Directions (eds Dobson, J. F., Vignale, G. et al.) Ch. II (Plenum, 1997). Dolg, M., Wedig, U., Stoll, H. & Preuss, H. Energy‐adjusted ab initio pseudopotentials for the first row transition elements. J. Chem. ...
Abinitiomolecular orbital theory at the G2 level has been used to study the energy of N2H2and related compounds. Overall, the agreement between theory and ... JA Pople,LA Curtiss - 《Journal of Chemical Physics》 被引量: 372发表: 1991年 Computational and Experimental Studies on the Adsorpti...