The Hydrogen Molecule

Theoretical Information :

The hydrogen molecule is the simplest molecule - consisting of 2 protons and 2 electrons. The wave-function for the electrons were produced by the PCGAMESS programme using STO-3G basis set. Here you can find links for the
PCGAMESS input (h2.inp) and output (h2.txt).

The following picture created by AViz illustrates the geometrical structure of the molecule :



Visualization
Information :

The visualization has been done according to the description given in the visualization page using the AViz programme. The XYZ files produces for these atoms can be found here (h2.zip)
I've calculated the solution for the molecule for different distances between the atoms : 7.5, 6, 5, 4.5, 4, 3.5, 3, 2.5, 2, 1.5, 1 Angstrom and finally the known 0.734 Angstrom.

The colour palette which describes the following images is :

Main Image and Animation :

Each XYZ file was visualized using the AViz programme
giving the following result. Click on the picture to view an animation of the creation of a hydrogen molecule, or one might regard it as its thermal vibrations. The images here show the molecule sliced through the center to give a better view of the electron density, but in the animation they are not sliced.


Descriptive Images and Animations :

The following images show each state in a more detailed view.  You can click on some of the pictures to view the animation which displays electron density sliced in the middle.

H2 when R=7.5 Angstrom and R=6 Angstrom :
           

H2 when R=5 Angstrom and R=4.5 Angstrom :
           

H2 when R=4 Angstrom and R=3.5 Angstrom :
           

H2 when R=3 Angstrom and R=2.5 Angstrom :
           

H2 when R=2 Angstrom and R=1.5 Angstrom :|
           

H2 when R=1 Angstrom and R=0.734 Angstrom :