- Back to hydrogen molecular ion orbitals.
- Ahead to hybrid orbitals.
- Back to the Index.
- Copyright 1999, 2000 John S. Winn. All rights reserved. Last updated September 8, 2000.
- Ahead to hybrid orbitals.
This page supplements the discussion on pages 528 through 533 in the text, which covers the Hückel MO calculation of the three lowest energy orbitals of the H3 system. Shown below are contour graphs plotted over color density maps of the wavefunctions in two symmetries, equilateral and collinear. The color code shows positive regions in blue and negative regions in red.
The first calculation is for the equilateral triangle structure, appropriate for the ground electronic state of the H3+ molecular ion with the 1a1'2 configuration. You can change the value for R, the H–H internuclear distance in atomic units, to see the orbitals evolve from isolated, localized atomic orbitals at large R to the delocalized molecular orbitals.
The second calculation is for the collinear structure. While no structure is stable for neutral H3 molecule, the collinear strcture is lower in energy than any other. Again, you can change the value for R.
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