平均结合能

结果表明，平均结合能和能隙均随着SiO2单元的增加单调变化。

Our calculations show that the average binding energy and energy gap monotonically change with increasing SiO_2 units .

金属氧化物催化剂的催化活性与价层轨道平均结合能

The Catalytic Activity of Metal Oxide Catalysts and the Average Binding Energy of Valence Orbits

SiO2-WNTs中发现当纳米管的层数或长度相同时平均结合能相等。

It was found that the average binding energies were almost the same for SiO2-WNTs having same layer numbers or length .

通过分析，我们发现了分子体系的价层轨道平均结合能与金属氧化物催化活性间的内在规律。

Inherent laws between the average binding energy of valence orbits of molecular systems and the catalytic activity of metal oxides are found by analysis .

详细地分析了团簇的结构特征，平均结合能，垂直电离势，垂直电子亲和能，电荷转移以及成键特征。

Structural features , binding energies , vertical ionization potentials , vertical electron affinity , charge transfers , and binding characters were evaluated for each Au & Ni binary cluster .

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。

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 .

团簇平均原子结合能随着尺寸的减小而减小，且只依赖于短程有序，这说明了团簇平均原子结合能一般不能够作为非晶与密堆结构晶体转变的判据。

The average atom cohesive energy decreases with the decrease of the cluster size , and only depends on the short-range order , which shows that the mean atom cohesive energy can not be regarded as the criterion of determining the structure of amorphous and close packed crystallines .

计算结果表明，金属间化合物TiAl的平均原子体积和结合能与实验数据一致。

The calculated results were compared with the experimental ones , and the results show that the calculation of atomic volume and cohesive energy are in agreement with the experimental ones of TiAl metallic compound .

将它与相关积累技术和功率谱集平均技术相结合，能提高该方法的时效性。

When combined with correlation accumulate technique and power spectrum collection-average technique , the temporal efficiency is enhanced .