1) atomic net charge
Mulliken成键布居
1.
The atomic net charges,Mulliken's overlap population and molecule frontier orbital energy were researched by the numbers.
计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。
2) Mulliken population
Mulliken布居数
1.
Comparing the Bond Mulliken population,we found which bond was the initial bond for pyrolysis and then we got the intermediate.
用密度泛函 ( DFT)方法 ,在 UB3LYP/6- 31 G( d)水平上研究了煤中吡啶型氮的热解机理 ,对热解过程中由于官能团周围环境的不同而形成的三类吡啶自由基进行了量子化学计算 ,通过对键的 Mulliken布居数等计算结果的分析 ,分别得到了这三类自由基的热解途径 。
2.
The present work employs the total-energy psudopotential technique within the framework of the density-functional theory with both the local-density approximation(LDA) and the generalized gredu approximation(GGA) for the exchange-correlation so as to calculate the structural and electronic properties and Mulliken population analysis of Li4CaB2O6 in the orthorhombic structure.
本文通过总能赝势方法理论研究了八面体晶体材料Li4CaB2O6的晶体和电子结构以及Mulliken布居数;本文使用的总能赝势方法包括局域密度近似和广义梯度近似两种密度泛涵理论。
3) mulliken population
Mulliken布居
1.
On the basis of the Mulliken populations and bond lengths, the O2-N3 fission is acce.
基于Mulliken布居和键长分析,五种硝酸酯分子的热分解始于O2—N3键的断裂,且由Mulliken电荷分布推知分子热解产生NO2气体。
4) Mulliken's overlap population
Mulliken布居
1.
The comparison of the judgment of chemical bond strength by means of bond energy ( EAB ) and Mulliken's overlap population (MAB), has been discussed in this paper.
用键能E_(AB)和Mulliken布居对化学键强度的判别进行了分析比较。
5) the Mulliken charge removement
Mulliken布居分析
6) Bond Mulliken Population
Mulliken 重叠布居数
补充资料：九居
【九居】
（名数）九有情居之略。寄归传一曰：“住持八纪，弘济九居。”行事钞四之二曰：“三界九居既是众生居处。”
（名数）九有情居之略。寄归传一曰：“住持八纪，弘济九居。”行事钞四之二曰：“三界九居既是众生居处。”
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条