Работа с программой Orbital Viewer
Orbital Viewer - программа для расчета и визуализации атомных и молекулярных электронных орбиталей. Орбитали могут отображаться в виде точек, каркасной модели и поверхностей. Пользователь может управлять изображением, в том числе, возможно получение изображения в стереорежиме.
При необходимости программа может быть загружена с сайта по адресу http://www.orbitals.com/orb/ Меню программы выглядит следующим образом:
As you can see there are a number of options. Most buttons on this menu open an additional menu providing further choices. However, it is possible to gain a great deal from the program by using only a few of the buttons.
When the program is started you should click on the leftmost icon (the blank sheet of paper) to open a new file.
Depending on how the particular copy of the program has been set up this action will probably produce a picture of an orbital. You should then click on the button indicated by the arrow in the figure below.
When the secondary menu opens click off the option of using quick rendering, and in the right-hand column select the rendering option that you wish to use (let’s begin with polygons).
You now need to decide which orbital you wish to plot. Click on the button labeled .
The secondary menu includes many options that you need to fill out.
From this menu you can:
select the type of orbital you wish to plot (s, p, d etc.)
select the principle quantum number for the orbital – although it looks as if you could choose to plot something such as a 1f orbital, when you do so the program will plot a 1s orbital and reset the slider for the orbital to s – it does not tell you ahead of time that you have made a bad choice, but does know the rules about n and l
select the ml value – again you may make any correct or incorrect choice, but the program will rest the ml to the maximum allowed value based on your choice of orbital
choose the type of atom (number of protons and mass of the nucleus) – note that this option still uses hydrogen-like radial functions
plot more than one orbital – you do this by adding atoms (top right of menu) – you can use the x, y and z coordinates to position the different atoms on the screen – the plane of the screen is the xy plane – if you place the atoms too close to one another the orbitals overlap and form molecular orbitals – the factor box (contains a 1 by default) is the relative phase of the orbital – leave this at 1 unless you are making molecular orbitals in which case you might use a –1 for one orbital and a 1 for the second to produce an antibonding orbital – you could also use fractional coefficients – the alpha, beta and gamma refer to angular orientation and should be left at 0 for most purposes
The orbital selection menu shown above is set up to draw a 2s orbital at the center of the screen for a hydrogen atom.
The surface that you are plotting is the surface on which square of the orbital you have chosen has a particular value. That value is controlled from the menu for the rendering method you are using. The menu for polygon rendering is found here:
Here is the secondary menu:
The Psi^2 probability slider allows you to choose the probability value that will be plotted. The Auto button makes a selection for you based on the orbital choice, but you may wish a different value. The other choices on this menu control how the orbital will look. As shown above the orbital would be plotted in wireframe mode. If neither wireframe or points is checked the plot will be a surface with the opacities shown on the left side of the menu.
The information above should be sufficient to enable you to begin to draw and manipulate orbitals. Other menu choices that you may find useful include:
Colors of the background and the orbital phases are controlled from the Colors choice in the File menu.
Orbitals are rotated while holding the left mouse down, and their size is changed while holding the right mouse button down.
Changing the asymptote opacity from 0 adds nodal planes and surfaces to the orbital plot.
Internal nodal structure can be shown by plotting the orbital with a portion cut away (the red partial sphere on the menu bar).
Clicking the menu bar icon that shows an orbital in a box resizes the orbital to fit the screen.
Clicking here opens the Orbital Viewer Manual (requires Adobe Acrobat Reader). The manual is primarily concerned with the methods used by the program to render the orbitals, and may be of limited value to you.