含磷元素的基团电负性

Group Electronegativity Containing Phosphorus Element

以密度泛函理论和电负性均衡原理为基础,应用修正的电负性均衡方法,并自编程序,用最小二乘法,拟合确定了氢、碳、氧、氟、氯以及磷等各种类型原子的价态电负性、价态硬度和能量的相关参数;从电负性均衡原理的观点,利用这些参数确定了一些含磷元素的基团电负性、电荷分布和总能量,并进行了讨论.

On the basis of density functional theory and electronegativity equalization principle, applying the modified electronegativity equalization model (MEEM) and using a separated program, through linear regression and leastsquares oprimization, the valence state parameters in the model were determined. By employing these parameters, group electronegativity, the charge distribution of some groups containing phosphorus element and the total energies of the groups were calculated.