Here only an overview - Max Planck Society · PDF fileHere only an overview... Books on quantum chemistry • Szabo and Ostlund: Modern Quantum Chemistry • Leach: Molecular Modelling

Here only an overview...

Books on quantum chemistry

• Szabo and Ostlund: Modern Quantum Chemistry

• Leach: Molecular Modelling

• Jensen: Introduction to Computational Chemistry

Chemistry on a computerchemical reactions

Example: substitutiontransition statereactant product

0 kJ/mol 17 kJ/mol -204 kJ/molCl-

65 kJ/mol -181 kJ/mol0 kJ/molBr-

FF-

understand & predict

Observe while it happens: bacteriorhodopsincatching the photo-isomerization of retinal in the act

bR: multiconfigurational QM/MM MD trajectory

Simulations conducted by G. Groenhof

Radiation damage: UV absorption in DNAthymine dimerization

base stack (TT)

diabatic surface hop

CASSCF(8,8)/6-31G

Simulations conducted by G. Groenhof

Radiation damage: UV absorption in DNAthymine dimerization

cell death?

mutation?

Atomic orbitalsn=1 n=2 n=3 n=4 n=5 n=6 n=7 n=8 n=9 n=10

l =0m=0

l =1m=0

l =1m=1

l =2m=0

l =2m=1

http://www.orbitals.com/orb/orbtable.htm

Complete set: any function can be expanded in : (r, ✓,�)

�(r, ✓,�) =X

i

X

n=1

n�1X

l=0

m=+lX

m=�l

cinlm nlm(r, ✓,�)