Then, the molecular structure, the vibrational-rotational energy level and the CARS theory of water and carbon dioxide is given. The CARS spectra of water and carbon dioxide are calculated, the relation of the CARS spectra with temperature is analyzed. 然后给出了二氧化碳分子和水分子的分子结构,振转能级和CARS光谱理论,计算了二氧化碳和水的CARS谱,并分析了CARS谱与温度的关系。
Relativistic correction of molecular vibration energy level 分子振动能级的相对论修正
Molecular geometry, atomic net charge, constituents and energy of the frontier molecular orbital for eight alkylated arylamine anti-oxidant and anti-corrosive additives have been calculated by density functional theory ( DFT) at the 6-31G~ basis set level. The molecular structural characteristics are explored. 采用量子化学方法,在B3LYP/6-31G~水平上对8种烷基化芳胺抗氧抗腐添加剂的平衡几何构型、净电荷及前线轨道组成和能级等进行了理论计算研究,探讨了这些化合物的结构特征。
As temperature is a molecular kinetic energy level, and the start temperature of development is an energy level to activate biochemical reaction, so using the active accumulated temperature to describe the energy needed for insect development is more accurate than using effective accumulated temperature. 温度是分子动能能量级,发育起点温度是启动生化反应的能量级,用活动积温表述昆虫发育所需热能比用有效积温更为确切。
The binding energies, ionization potential, electron affinity, the highest occupied molecular orbital energy level, lowest unoccupied molecular orbital energy level, and the energy gaps of them have been calculated. 计算了稳定结构的平均结合能、电离势、电子亲和势、最高占据轨道能级和最低空轨道能级及二者间的能隙。
In this paper a relativistic correction of molecular vibration energy level was obtained by solving relative Klein-Gordon equation of the oscilator by means of Lindstedt-Poincare 'method. 本文借助于Lindstedt-Poincare方法求解了振子所相应的Klein-Gordon方程,从而得到了分子振动能级的相对论修正。
Tuning and Gain Characteristics of Optically Pumped Molecular Laser: Four Energy Level Approach 光泵分子气体激光的调谐和增益特性&四能级近似
According to the cyclic voltammetric curves and absorption spectra band gap, we calculated their frontier molecular orbital, HOMO and LUMO energy level. 根据测得的循环伏安曲线并结合紫外光谱的带隙,计算出它们的前线轨道HOMO和LUMO能级。
In addition, the relationship between molecular orbit and its energy level in the nonlinear dynamic system is also discussed, and the existence of spatial chaos and bifurcation are also proven; 6. 另外,也讨论并给出了分子轨道和它的能量层的关系。
It is found that because of the interaction between the molecular dipole moment and external field, the energy level is moved. 研究表明分子偶极矩与外场的相互作用会使能级发生移动。