sub-orbit是什么意思

网络释义

用法例句

The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves the simultaneous consideration of three coupled fluxes: the electronic current through the molecule, energy flow between the molecule and electron-hole excitations in the leads and the incident and/or emitted photon flux.

分子被表示成最高占有分子轨道(HOMO)和最低未占有分子轨道(LUMO)，而且同时考虑三种耦合通量：第一，通过分子的电子流通量；第二，元件中分子和电子-空穴激发间的能流通量；第三，入射或者发射的光子通量。

Drawing atomic orbital and electronic cloud using MATLAB;

使用MATLAB绘制原子轨道和电子云图形

The Fission Results and Index System of Atomic Orbital and Atomic Spectrum in Various Symmetry Groups;

原子轨道和原子光谱项在各种对称环境中分裂结果及其检索系统的设计

This article discusses the instability of some heavy atoms of higher oxidation states in P-block element and the various reasons of the inertial of the electrons,which in a 6s atomic orbital.

从原子轨道的结构特征及有效核电荷等方面讨论了P区重元素的高氧化态的不稳定性,说明造成6 s电子惰性的原因是多方面的。

By analysis of the frontier molecular orbitals,the main transition is from the π bonding orbitals to the π~* antibonding orbitals,the zinc is very minor to the transition contribution.

计算得到的吸收光谱值和实验值吻合,通过前线分子轨道分析表明,主要跃迁是卟啉配体的π到π*跃迁,Zn原子对跃迁的贡献很小,这和8-羟基喹啉铝中Al原子起到的作用相似。

The quantum chemical parameters and also the structures of the highest occupied molecular orbitals have been analyzed in detail.

根据计算的相关数据和分子轨道特征分析了铁卟啉活性中心的性质并讨论了其催化活化分子O2的机理。

Mulliken atomic charges and Mulliken atomic spin densities in the molecules have been analyzed combining with the structures of 6 highest occupied molecular orbitals.

对它们的分子轨道结构也做了详细的讨论,根据计算的相关数据和分子轨道特征分析了铁卟啉活性中心的性质并讨论了其催化活化分子O2的机理,为氯化铁卟啉活化氧催化相关有机分子氧化反应机理研究提供了理论基础。

Visualization Program of AO and MO——Orbital Viewer;

原子及分子轨道演示软件——Orbital Viewer

The steady geometric configuration,molecular orbit and bond order were obtained.

用B3LYP法,在6-31G(d,p)基组水平上计算二硝基吡唑并吡唑(DNPP)的性能,得其稳定的几何构型、分子轨道及键级;在振动分析的基础上求得体系的振动频率、IR谱及不同温度下的热力学性质,并得温度对热力学性能影响的关系式;用Monte-Carlo方法从理论上计算密度,运用Kamlet公式预测爆速。

By the establishment of gas discharge plasma emission spectrum measuring system, the gas discharge emission spectrum of NO/N2 and pure N2 is obtained respectively, and then the model of molecular orbit of N2 either in ground state or its excitated state is worked out by using method of molecular orbit Ab initio in Self-Consistent Field (SCF).

首先建立了气体放电等离子体发射光谱测量系统,获得了NO/N2和纯N2气体放电的发射光谱,然后用自洽场分子轨道从头计算法得到了N2基态和激发态分子轨道模型。

The obtained molecular orbital ratio shows a wid.

得到的分子轨道比率显示了 σ-轨道和 π-轨道之间的明显分离 ,π-轨道大部分存在于HOMO-和 L U MO-能量级附近 。