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Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy gap of a series of dimension-variational single wall carbon nanotubes m=n=3,4,5,6,7,8,10 were computed. 选取 m=n=3,4,5,6,7,8,10 等结构的 armchair型碳管,采用 AM1 方法对最高已占据分子轨道 HOMO和最低空余轨道LUMO能级以及其能量进行系统计算和分析,其结果与实验结果一致。
For the binary CrS, our computational results indicate that the spin-up(majority spin) electrons of zincblende CrS are metallic while there is an obvious energy gap around the Fermi level. 对于二元化合物CrS , 我们的计算发现zincblende 相的CrS 的自旋向上(majority-spin)的电子的能带是金属性的,而自旋向下(minority-spin)电子的能带在费米(Fermi)面附近有一个明显的能隙(Energy gap)。
And the LUMO energy of B decreases and the energy gap of it narrows. 从能量上看分子B的LUMO轨道被降低，能级差变小。
The energy gap of zigzag and semiconducting armchair ribbons are exception. 锯齿状与金属型手椅状石墨带的能隙则会呈现例外的情况；
Each state represents a different combination of rotational, vibrational, or orbital energy for the molecule. 每个态均表示分子的旋转，振动或轨道能量的不同组合。
Spin orbit interaction and sp d exchange interaction are investigated by analyzing beating patterns of Shubnikov de Hass oscillations in a HgMnTe magnetic two dimensional electron gas (2DEG) at various temperatures. 通过分析不同温度下HgMnTe磁性二维电子气Shubnikov deHass(SdH)振荡的拍频现象 ;研究了量子阱中电子自旋轨道相互作用和sp d交换相互作用 .
This backward push would make the ship lose orbit energy and begin to spiral downward. 这种向后推动力量会使太空船丧失环绕运行的能力，开始向下旋转。
ENERGY GAP AND INFRARED ABSORPTION OF LAYER-STRUCTURE PEROVSKITE FERROELECTRIC THIN FILMS? 层状类钙钛矿结构铁电薄膜的禁带宽度及红外吸收研究?
Optimized structure , atomic net charge , adsorption energy and frontier orbital energy of C 3H 6/ C 3H 8 and AgCl / CuCl are calculated by ZINDO/1 and ab initio/STO-6G*. 用ZINDO/ 1和abinitio/STO -6G 方法 ,对C3H6 、C3H8与AgCl、CuCl间的吸附态优化构型、原子净电荷、吸附能、前沿轨道能量作了计算。
On the basis of the principle, the OET (orbital-energy topological index) was proposed by revising the valence electron distance matrix with the orbital energy. 根据该原理,利用价电子轨道能量对价电子距离矩阵进行修正。
The geometric structure, average binding energy, energy gap and Laplas density are performed by the DFT theory at the B3LYP/6-311+G* level. 本章利用密度泛函理论B3LYP结合基组6-311+G~*的方法对离子团簇的几何结构、平均结合能、能隙以及拉普拉斯电荷密度进行了分析。
The energy gap of ZnMnTe versus Mn concentration was linear.The excitonic activation energy increases with Mn concentration. 碲化锰锌磊晶层的能隙随著锰的含量呈线性关系，激子的活化能随著锰的含量增加而增加。
The energy gap of two states determines two important elements in laser cooling, quantum efficiency and multiphonon relaxation rate. 确定合理的能级间距有助于选择合适的激光制冷材料。
The combination tether/rocket can generate more electrical power than a fuel cell can because the cell does not profit from the orbital energy of its fuel, whereas the tether/rocket does. 结合缆索和火箭能产生比燃料电池更多的电力，因为燃料电池无法利用本身的轨道能量，而缆索和火箭却能。
The spin-orbital energy gap in a one-dimensional spin-orbital model deduced from a degenerate Hubbard model with intrasite Hund rule coupling is studied. 摘要讨论考虑洪特藕合的两带赫伯德模型得到的一维自旋轨道模型中自旋-轨道能隙的产生。
The red-shift of absorption peaks of electronic spectra for C76Si2 will take place compared with that of C78 (C2v), mainly resulted from the narrower LUMO-HOMO energy gap. C76Si2(29, 30)电子光谱吸收峰与C78相比发生红移, 主要是由于其对称性降低和LUMO- HOMO能隙变小。
Meanwhile, with increasing the basis sets of Au, the energy gap of frontier molecular orbitals decreased, which can be observed clearly for the SDD and CEP-121G basis sets. 随着Au基组的增大;前线分子轨道能级差减小;其中SDD和CEP-121G基组之间的变化更明显.
Highest occupied molecular orbital energy (Ehomo) of frontier molecular orbital (FMO), molecular connecticity (nXv) indices and partition coefficients (Kow) of organic chemicals were used to study the structure and activity of some new oximido compounds. 以有机肟类化合物为研究对象，利用分子前沿轨道能和分子连接性指数等参数为分子表征因子，对肟类化合物的急性生物毒性进行定量结果一活性相关预测。
Semiconducting materials, such as silicon, have a small energy gap between electrons that are bound and those that are free to move around and conduct electricity. 半导体是导电程度介于极佳导体（如铜）以及绝缘体（如橡胶）之间的材料。