Approximate Molecular Orbital Calculations for H2+©
George M. Shalhoub
Department of Chemistry
La Salle University
Philadelphia, PA 19141-1199
United States
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The H2+ is the prototype molecule and is the basis for our understanding of molecular orbital theory. Although H2+ can be solved exactly in elliptical coordinates, the exact solution cannot be applied to other diatomic molecules and is therefore limited. It is more important for the understanding of molecular orbital concepts to approximate the solution to H2+. Such approximations can be compared to the exact theoretical values and the effectiveness of the approximations can be evaluated. These approximations can then be applied to more complicate molecular systems. This document presents a solution to the H2+ ion Schrodinger equation using the Variational Method. All intermediate steps are shown with many plots of functions presented to enhance understanding the concepts. Exercises are embedded through out the document to focus student learning. The document concludes with the plots of the molecular orbitals and the probability density functions. This document is appropriate for undergraduate physical chemistry and first year graduate quantum chemistry courses and independent study courses.
Audiences: Upper-Division Undergraduate, Graduate Education / Research
Pedagogies: Computer-Based Learning
Domains: Physical Chemistry
Topics: MO Theory, Mathematics / Symbolic Mathematics, Quantum Chemistry
File NameDescriptionSoftware TypeSoftware Version Mathcad Computational Document Mathcad 2001i
H2+calc2001i.pdf Read-Only Document
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©Copyright George M. Shalhoub, 2003. All rights reserved. You are welcome to use this document in your own classes but commercial use is not allowed without the permission of the author.