Topic: Tight binding and semiempirical methods
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Lecture slides
Practice
- Explore molecular and electronic structure of cyclic alkenes [oligoCH]:
- Compare Huckel's model of C6H6 with PM7 calculations.
- Explain Huckel's rule using Huckel model.
- Why C4H4 molecule is rectangular?
- Why square-symmetric C4H4 molecule has asymmetric MOs?
- Check if planar rectangular C4H4 is stable.
- Check if planar diamond C4H4 is stable.
- Compare charge distribution for rectangular and diamond C4H4.
- Check if triplet square C4H4 is stable.
- What is the shape of neutral C5H5?
- How to make pentagon-symmetric C5H5 molecule?
- How to break hexagon symmetry in C6H6 molecule?
- What is the shape of planar C8H8?
- What is the next planar cyclic alkene after C6H6?
- Speculate on size dependence of BLA.
- See also examples on static correlations here
- Dihedral rotation in bipyridine [bipyridine]
Reading
- Jensen 3.10-3.14, 5.1-5.5
- Cramer chapter 5