Molecules II / Moleküle II

ISBN-13: 9783642459634 / Angielski / Miękka / 2012 / 304 str.

Kotani, Masao

Spis treści

Quantum Mechanics of Electronic Structure of Simple Molecules.- I. Introduction.- 1. Separation of electronic and nuclear motions.- 2. Symmetry groups of molecules.- 3. Symmetry properties of electronic wave functions in molecules.- II. The hydrogen molecule.- 4. The Heitler-London theory of the hydrogen molecule.- 5. Extensions of the Heitler-London theory.- 6. Molecular orbital method.- 7. Configuration mixing and related methods.- 8. Advanced treatments.- III. Method of molecular orbitals.- 9. Introduction. Slater determinant.- 10. The Hartree approximation.- 11. The Hartree-Fock approximation.- 12. Hydrogen molecular ion.- 13. LCAO approximation. Qualitative discussion.- 14. Formulation of the LCAO self-consistent method.- 15. Some other methods of constructing molecular orbitals.- 16. Charge distribution and bonding power.- 17. Configuration interaction.- 18. Results of the MO calculation.- IV. Valence bond method.- 19. Introduction. Electron pair bond and hybridization.- 20. Valence state.- 21. Equivalent atomic orbitals.- 22. Energy formulae: orthogonal orbitals.- 23. Energy formulae: effect of non-orthogonality.- 24. Resonance.- 25. Generalization of the theory. Use of orthogonalized orbitals.- V. Some recent developments.- 26. Concept of bond and the equivalent orbital method.- 27. Split shells. Alternant orbital method. Exchange polarization.- 28. Atoms in molecules.- 29. Deformation of atomic wave functions in molecules.- General references.- The Chemical Bond and the Distribution of Electrons in Molecules.- A. Introduction.- B. Conjugated molecules: Isomorphism of the theories.- C. Mathematical proofs and identities between theories.- I. Equivalences among orbital theories.- II. The pairing theorem and density theorems.- III. Equivalences between molecular orbital and resonance theory.- D. Conjugated chains.- E. Aromatic systems.- I. Densities and closed shell structures.- II. Densities and chemistry.- F. Small hydrides.- I. Diatomic hydrides.- II. Polyhydrides.- G. Sigma networks.- H. The chemical bond.- Selected references for further reading.- Sachverzeichnis (Deutsch-Englisch).- Subject-Index (English-German).