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  Home > JCE Print > Journal of Chemical Education > Issues > 2002  > January  >
Research: Science and Education
The Hydrogen Molecular Ion Revisited
Jean-Philippe Grivet
Centre de Biophysique Moléculaire, C.N.R.S., and Département de Physique, Université d'Orléans, Orléans, France
Cover
January 2002
Vol. 79 No. 1
p. 127
Abstract
The numerical solution of the hydrogen molecular cation problem is described. The Schrödinger equation is set up in confocal ellipsoidal coordinates. After separation of variables, two ordinary eigenvalue equations are obtained. They are related to the angular and to the radial part of the wave function and involve two separation constants. Both are solved in detail, using the shooting algorithm running on a personal computer. The electronic energy is computed as a function of the internuclear distance for the two lowest molecular states--the symmetric, bonding level and the antisymmetric, antibonding level. Plots of the corresponding electron densities are displayed.
More Information
*  Citation
 Grivet, Jean-Philippe. J. Chem. Educ. 2002 79 127.
*  Keywords
 MO Theory; Numerical Methods; Theoretical Chemistry
*  History
 Created:
Last Updated:		 December 3, 2001
March 16, 2005
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