here only an overview - max planck society · pdf filehere only an overview... books on...
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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
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, ✓,�)