{[ promptMessage ]}

Bookmark it

{[ promptMessage ]}

fall 09 lm _2 MO theory

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

This preview shows pages 1–2. Sign up to view the full content.

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 A and r B are not independent; according to the law of cosines: r B 2 = r A 2 + R 2 – 2 r A R cos θ

This preview has intentionally blurred sections. Sign up to view the full version.

View Full Document
This is the end of the preview. Sign up to access the rest of the document.

{[ snackBarMessage ]}

### Page1 / 5

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

This preview shows document pages 1 - 2. Sign up to view the full document.

View Full Document
Ask a homework question - tutors are online