Annual Reports in Computational Chemistry, Volume 15, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
1. 1 Introduction - p. 40 2. 2 Transition moments - p. 42 3. 3 General oscillator and rotatory strengths of the Jones vector - p. 46 4. 4 The multipole expansion approximation - p. 49 5. 5 Length gauge - p. 52 6. 6 Selection rules - p. 57 7. 7 Isotropically averaged oscillator and rotatory strengths - p. 60 8. 8 Evaluation of the integrals for the transition moments - p. 64 9. 9 Connection with experiments - p. 70 10. 10 Summary - p. 73 11. Acknowledgments - p. 73 12. Section B: Quantum Chemistry – High Performance Computing Developments - p. 76 13. Chapter Four: Tensor representations and symmetry in many-electron wave functions - p. 76 14. Section C: Quantum Chemistry – Nanoparticles - p. 101 15. Chapter Five: Structures and evolution of metal oxide nanoclusters: Bottom-up genetic algorithm and fragment-based energy decomposition model - p. 101 16. Section D: Quantum Chemistry – Applications - p. 169 17. Chapter Six: Computational vibrational spectroscopy for the detection of molecules in space - p. 169 18. Chapter Seven: A comparison of methods for theoretical photochemistry: Applications, successes and challenges - p. 202 19. Chapter Eight: Mechanism of oxide-catalyzed selective oxidation: A computational perspective - p. 285
Annual Reports in Computational Chemistry, Volume 15, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
1. 1 Introduction - p. 40 2. 2 Transition moments - p. 42 3. 3 General oscillator and rotatory strengths of the Jones vector - p. 46 4. 4 The multipole expansion approximation - p. 49 5. 5 Length gauge - p. 52 6. 6 Selection rules - p. 57 7. 7 Isotropically averaged oscillator and rotatory strengths - p. 60 8. 8 Evaluation of the integrals for the transition moments - p. 64 9. 9 Connection with experiments - p. 70 10. 10 Summary - p. 73 11. Acknowledgments - p. 73 12. Section B: Quantum Chemistry – High Performance Computing Developments - p. 76 13. Chapter Four: Tensor representations and symmetry in many-electron wave functions - p. 76 14. Section C: Quantum Chemistry – Nanoparticles - p. 101 15. Chapter Five: Structures and evolution of metal oxide nanoclusters: Bottom-up genetic algorithm and fragment-based energy decomposition model - p. 101 16. Section D: Quantum Chemistry – Applications - p. 169 17. Chapter Six: Computational vibrational spectroscopy for the detection of molecules in space - p. 169 18. Chapter Seven: A comparison of methods for theoretical photochemistry: Applications, successes and challenges - p. 202 19. Chapter Eight: Mechanism of oxide-catalyzed selective oxidation: A computational perspective - p. 285
