Kimiaku

Use of atomic orbital generating program: orbital viewer [download] ; alternative site displays electron volume space rather than electron density map [requires java]

This program has the following options
able to view a “cross-section” of the electron distribution
able to view electron density distribution and "electron volume" shapes like the fsu website
able to examine the effect of altering the composition of the nucleus



1. open program: “ov.exe” [available on the school's PC in the student files / science application]

2. select: “new”, which generates a default atomic orbital







3. select “orbitals” (“ Ψ=”), which opens-up its dialog box. enter the values of the desired quantum numbers (n, l, m), # protons, and atomic mass, then press “Done”.





simulate the nucleus of the hydrogen isotope, 1H:


# protons = 1; mass = 1; units = amu [default values], i.e. do not change default values. [change these values accordingly to simulate another atom's nucleus]

the values of the various 3 quantum numbers (n, l, m) determine the AO's properties; the following choices are available:

AO n l m
1s 1 s 0
2s 2 s 0
2p 2 p -1, 0, 1
3s 3 s 0
3p 3 p -1, 0, 1
3d 3 d -2, -1, 0, 1, 2
4s 4 s 0
4p 4 p -1, 0, 1
4d 4 d -2, -1, 0, 1, 2
4f 4 f -3, -2, -1, 0, 1, 2, 3
other




4. image manipulation


a. to rotate the image, position your mouse over the image, while holding-down the left mouse button, move the mouse.

b. to select between "electron density map” versus “electron volume map ” view, where


electron density map = density of dots is proportional to the probability of finding an electron

electron volume map = shows the region in space, where the probability of finding an electron is 90%,

select: Display --> Render Options…

in "Precise Rendering Method" column, select:


“points” - for "electron density map"

“polygons” - for "electron volume map"select: "Done"




c. to view multiple orbitals (to be able to compare them)
make desired type of AO (see step 3, above)
save each orbital (include name of AO when saving the file)
open files to be viewed
select: Windows --> tile; when you wish to compare relative AO size, do not alter the image size.






e. to view a cross-section, select: Display --> Cutaway …, which opens-up its dialog box.





Select: “Plane”; set beta= “90” & Units = “degrees”, then “Done”. You may need to rotate the image to see the effect.