首先你的这个量是很合理的，例如Mulliken电荷和Hirs电荷等，算法都不是一样的。Mulliken电荷一般不会是...
请问一下castep计算中Atomic Populations怎么分析啊？是不是反映离子性啊
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...
It is shown that only non-physical populations change significantly, realistic values remain close to Mulliken ones. From computational point of view, the extra work required to calculate this positive definite distribution is practically negligible.J....
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 ...