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 :

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 (
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 :