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Solid State Chemistry Chapter 4 Molecular Structure

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Presentation on theme: "Solid State Chemistry Chapter 4 Molecular Structure"— Presentation transcript:

1 Solid State Chemistry Chapter 4 Molecular Structure

2 AGENDA Molecular Orbital Theory Homonuclear diatomic molecules
Heteronuclear diatomic molecules Variation principle Polyatomic molecules Huckel’s theory

3 The Structures of Diatomic Molecules
The hydrogen and helium molecules

4 Bond Order: b

5 Period 2 Diatomic Molecules

6  Orbitals

7  Orbitals

8 The Overlap Integral: S

9 The Structures of Homonuclear Diatomic Molecules

10 Heteronuclear Diatomic Molecules
Polar bonds

11 Electronegativity: 

12 The Variation Principle

13 The Variation Principle

14 Two Simple Cases

15 Molecular Orbitals for Polyatomic Systems
Hűckel approximation (Erich Huckel (1931)) Ethene and frontier orbitals

16 Hűckel approximation

17 Hűckel approximation

18 The matrix formulation of the Hűckel method

19 Butadiene and π-electron binding energy

20 Butadiene and π-electron binding energy

21 Butadiene and π-electron binding energy

22 Benzene and Aromatic Stability

23 Benzene and Aromatic Stability

24 Self-consistent Field Calculation

25 Formation of Bands

26 Formation of Bands

27 Short Summary Molecular Orbital Theory
1. Homonuclear Diatomic Molecules 2. Overlap Integral 3. Heteronuclear Diatomic Molecules 4. Variation Principle 5. Molecular Orbitals for Polyatomic Systems 6. Huckel Theory 7. Computational Chemistry HW#4 Exe. 11.1b, 11.4a, 11.6b, 11.9b, 11.11b, 11.12b


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