Molecular Models
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Transcript of Molecular Models
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Molecular Models
Empirical/Molecular Modeling Semi Empirical Ab Initio/DFT
Neglect ElectronsNeglect Core Electrons
Approximate/parameterize HF IntegralsFull Accounting of Electrons
Molecular Models
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Methodology: Hamiltonian
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TermValue (hartrees)
% Total
Kinetic E 99.85594 -100%
N-E Attraction
-250.58398 251%
E-E Repulsion (+Exchange)
45.49697 -46%
N-N Repulsion
5.22817 -5%
Total -100.00290 1001 Hartree= 627 kcal/mol
Theory: Energy
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Approximations:Huckel MO
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Approximations:Semi-empirical Methods
drrij ij Overlap alDifferenti
** )2()2(1
)1()1(
and
center atomic sameon are and
center atomic sameon are and
CNDO
NNDO
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Approximations:Wavefunction
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Computation: Basis Set
AO Type
Functional Forms
s e-ar2
Px x e-ar2
Py y e-ar2
Pz z e-ar2
dx2 x2 e-ar2
dy2 y2 e-ar2
dz2 z2 e-ar2
dxy xy e-ar2
dxz xz e-ar2
dyz yz e-ar2
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Computation: Basis Set
Basis set# functions
Basis set# functions
Basis set# functions
STO-3G 5 6-31G 9 6-311G 13
3-21G 9 6-31G* 15 6-311G* 18*
4-31G 9 6-31+G* 19 6-311+G* 22*
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Computation: Electron Correlation
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Molecular Models
Empirical/Molecular Modeling Semi Empirical Ab Initio/DFT
Neglect ElectronsNeglect Core Electrons
Approximate/parameterize HF IntegralsFull Accounting of Electrons
HT EHT CNDO MINDO NDDO MNDO HF
Completeness
Conclusion