fall 09 lm _2 MO theory

fall 09 lm _2 MO theory - Chem 481L Lab Module #2 Due Date:...

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Chem 481L Fall 2009 Lab Module #2 Molecular Orbital Treatment of H 2 + Due Date: Noon, Tuesday, September 15 Submit via Blackboard Goal: The goal of this week’s module is to use Mathcad to evaluate the overlap, resonance and Coulomb integrals from molecular orbital theory that describe interactions between the various bodies in H 2 +. These integrals will then be put together to produce the potential energy curves for ground level bonding and anti-bonding orbitals of H 2 +. Research questions: Can we use Mathcad to replicate molecular orbital theory’s treatment of the ground level bonding and anti-bonding orbitals for H 2 +? Introduction H 2 + consists of two nuclei a distance R apart and one electron which is r A away from nucleus A and r B away from nucleus B. At each extreme, the electron can be thought of as interacting solely with either A or B. In these limits, the orbitals that describe the electron motion are hydrogen 1s atomic orbitals centered on A and B, as shown in Atkins textbook (or wikipedia!) φ A = φ B = where a 0 is the Bohr radius. We can make a linear combination of the atomic orbitals (LCAO) situated on A and B which will then provide us with a model of the electron when it is interacting with both nuclei (see Atkins handout). Ψ + = N(φ A + φ B ) where N is a normalization constant. Note that r
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This note was uploaded on 03/03/2010 for the course CHEM 431 taught by Professor Pielak during the Spring '07 term at UNC.

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fall 09 lm _2 MO theory - Chem 481L Lab Module #2 Due Date:...

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