这是本文档旧的修订版!
注意:该功能在ADF2016.107及其之后的版本才有。最新的开发版有,下载地址:https://www.scm.com/support/downloads/bug-fixes/
以$Na_2CO_3$为例进行演示。从American Mineralogist Crystal Structure Database可以免费下载其晶体结构的cif格式文件,通过ADFinput > Import Coordinates导入该晶体即可。
点击SCM Logo > View > Properties > AIM(Bader)。点击窗口左下方AIM > Show details,并改动选项如下:
其中:
也可以通过观察键径上的临界点,观察键的类型,具体可以参考如何通过计算拉普拉斯电子密度区分共价键和离子键,与之类似,周期性体系实际上也可以做Laplacian电子密度的切面图,但大多数情况,看起来非常不方便。因此本例中,只显示了沿键径的Laplacian电子密度。
ADF LOGO > Output中,也会显示临界点的信息,例如:
CP # 4 (RANK,SIGNATURE): (3,-3) CP COORDINATES: 0.246605 -1.571786 -0.635887 EIGENVALUES OF HESSIAN MATRIX: 0.0000000E+00 0.0000000E+00 0.0000000E+00 EIGENVECTORS (ORTHONORMAL) OF HESSIAN MATRIX (COLUMNS): 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 HESSIAN MATRIX: -0.1050923E+06 0.5254676E+05 0.5254660E+05 -0.1050921E+06 0.5254651E+05 -0.1050922E+06 VALUES OF SOME FUNCTIONS AT CPs (a.u.): Rho = 0.3167994E+00 |GRAD(Rho)| = 0.5954278E+00 GRAD(Rho)x = -0.3527160E+00 GRAD(Rho)y = -0.4035196E+00 GRAD(Rho)z = -0.2594179E+00 Laplacian = -0.3152766E+06 (-1/4)Del**2(Rho)) = 0.7881915E+05 Diamond = 0.0000000E+00 Metallicity = Infinity Ellipticity = NaN INHOMOGENEITY PARAMETERS AT CPs (a.u.) Delta_u = 0.0000000E+00 Delta_s = 0.0000000E+00 Delta_t = 0.0000000E+00 Inhom_s = Infinity Inhom_ex = Infinity ENERGY COMPONENTS AT CPs (a.u.) Gb(Abramov) = 0.4227100E+00 Vb(Abramov) = -0.8454201E+00 Hb(Abramov) = -0.4227100E+00 Ex_ueg = -0.1595013E+00 Ec_ueg = -0.1990992E-01 Delta_ex = 0.0000000E+00 Delta_ec = 0.0000000E+00 Delta_et = 0.0000000E+00 Pxc = 0.8011147E+01 Qxc = 0.1565521E+00
其中: