| 释义 |
LCAOBNC²³⁶²¹³⁺¹
基本例句
n.原子轨道线性组合¹⁰⁰
The possibilities ofLCAOmethods for chemical bonding analysis in periodic systems are discussed.在定期系统里的化学压焊分析的LCAO方法的可能性被讨论。
In this paper,we have shown that the coefficients ofLCAOMO of molecules withperiodical structures can be splitted into two factors,one indicating the positions andthe other the physical properties of the atoms.本文指出;具有周期性结构的共轭分子LCAOMO 分子轨道系数可以分解为两个因子;一个为反映原子轨道的几何位置的相位因子;一个为反映原子轨道的性质及原子结构情况的物理因子.;相位因子是由原子在分子中的几何位置完全确定的因子
Based onLCAOcalculations, there are four atomic orbitals per atom.We thus have eight Bloch orbitals in the two atoms in a unit cell.We have constructed the Hamiltonian matrix.摘要:利用原子轨道线性叠加方法，选择一个单位细胞有两个原子，每各原子有四各轨道，所以我们有汉米尔顿矩阵。
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities ofLCAOmethods for the first principles calculations of electronic structure of periodic systems.固体的量子化学交付一主要特徵和LCAO方法适合第一个原则定期系统的电子架构的计算的可能性的综合叙述。
In this paper, we follow the similar procedure of MO-ADK method, but useLCAOmethod to get the asymptotic wave function at large distance, then calculate the ionization rate fromLCAOwave function.本文模仿MO-ADK的过程，但是采用较简单的LCAO分子轨域近似法来求电子在远离分子核心处的波函数行为，进而计算出分子的游离率。
LCAOMethod for Energy Band Structure of SolidLCAO法计算金刚石和锗的能带 |