抄録
I created a source-code-based teaching material that can display the cross-sectional shape of the atomic orbital at the z, x plane in three different ways (contour display, grid point method, and stippling method). The atomic orbital formula defined as the product of the radial wave function and the spherical harmonic function of which the complex function part being taken as the absolute value gives the shape as a rotating body around the z axis.
The contour display gives a visual index of the degree of the spread of the electron cloud. The sizes of various atomic orbitals mainly change with the main quantum number, but even if the azimuthal quantum number changes, there is not so large difference in size as seen in the radial wave function nor in the radial distribution function. On the other hand, the spread of the spherical electron cloud of closed or semi-closed shell structure (i.e. composed of all the orbit set whose azimuth quantum number is 2 or more, such as px, py and pz, being filled with electrons) coincides with the spread of the radial wave function. By using this teaching material, it is possible to display the shape of a certain hybrid orbital by specifying it as a linear combination of atomic orbitals.
In this teaching material also includes a new method of displaying the spherical harmonic function, with filled circles, of their diameters proportional to the absolute value of the function, on the same circumference. The displayed result with this method gives an image closer to the actual atomic orbital shape than the polar plot of the spherical harmonic function.
