ABEEM方法预测响应函数

在密度泛函理论和原子-键电负性均衡模型基础上,定义了与化学键有关的响应函数以及化学键区域的Fukui函数,建立了一套快速确定分子中各区域(包括原子区域和化学键区域)响应函数的新方法.对大量分子的响应函数的计算结果表明,该方法得到的响应函数可以较好地预测分子中各点的反应活性,并更加快捷省时,展示了原子-键电负性均衡模型的广阔应用前景.

Determination of Response Function by Atom-bond Electronegativity Equalization Method

The response function β(r,r′) is a very important quantity in density functional theory(DFT). With the familiar Berkowitz Parr relation: β(r,r′) =- s(r,r′)+f(r)f(r′)S , it can be proved that the negative internal softness kernels equalize to the response function in the atom bond electronegativity equalization model(ABEEM). In this paper, the Fukui function f a-b of a chemical bond a-b and the response function β(a-b,g) and β(a-b,g-h) that is related with a chemical bond a-b are defined based on DFT and ABEEM, and therefore a new method for determining response function is proposed. With this method, the response function and therefore the softness matrix of the closed system are easily obtained. It is shown from many test examples that the response functions obtained in this way can correctly predict the more active site among the various kinds of chemical bonds.