Fan, Hongjun: Theoretical study on some inter- and intra-molecular interactions. 2004
Inhalt
- Acknowledgements
- Contents
- 1. Introduction: On Weak Interactions
- 2. The Rotational Barrier of Ethane
- 2.1. Facts and Interpretations
- 2.2. The Partitioning Strategy
- 2.3. Electronic Relaxation and Nuclear Flexing
- 2.4. The Generally Paradoxical Role of Relaxation
- 2.5. A Simple Formal Model of Relaxation
- 2.6. Quantum Chemical Calculations of Staggered and Eclipsed Ethane
- 2.7. Summary
- 3. Single bond length expansion
- 3.1. Introduction
- 3.2. Bond length expansion of second and third row molecules
- 3.3. The difference of LP and BP repulsions - Surprises due to the difference of images and graphic ciphers
- 3.4. The actual shape of pair densities
- 3.5. Additional facts about the pair interactions
- 3.6. Some problems of the LP explanation
- 3.7. Hybridization effects
- 3.8. Summary
- 4. Reduced nonbonded distances
- 4.1. Introduction
- 4.2 Computational details
- 4.3. Detailed results
- 4.4 Reduced nonbonded distances
- 4.5. Summary
- 5. Dye Molecules in Zeolite Channels
- 5.1. Introduction
- 5.2. Applied methods
- 5.3. Geometrical Reasoning
- 5.4. Oxonine in zeolite L: structures and energies
- 5.5. The ππ* transition dipole moment of oxonine: The influence of the zeolite channel environment
- 5.6. Summary
- 6. Brief Summary