Advances in quantum chemistry Volume 58, Theory of confined quantum systems. Part two /

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. * Publishes art...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Sabin, John R., Br�andas, Erkki, Cruz, Salvador A.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Oxford : Academic Press, 2009.
Colección:Advances in Quantum Chemistry ; 58
Temas:
Quantum chemistry.
Chemistry, Physical and theoretical.
Chemistry, Physical
Chimie quantique.
Chimie physique et th�eorique.
physical chemistry.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Front cover; Half title page; Editorial board; Title page; Copyright page; Contents; Preface; Contributors; Chapter 1. Modeling Pressure Effects on the Electronic Properties of Ca, Sr, and Ba by the Confined Atoms Model; 1. Introduction; 2. Methodology; 3. Results and Discussion; 4. Conclusions; Acknowledgments; References; Chapter 2. Photoionization of Atoms Encaged in Spherical Fullerenes; 1. Introduction; 2. Modeling Doped Fullerenes; 3. Photoionization Theory of Encaged Atoms; 4. Results: The Frozen-cage Model; 5. Results: The Dynamical-cage Model; 6. Relativistic Effects; 7. Conclusion
  • AcknowledgementsReferences; Chapter 3. DFT Study of Molecules Confined Inside Fullerene and Fullerene-like Cages; 1. Introduction; 2. Computational Details; 3. Tetrahedral Guests Inside Tetragonal Cages; 4. Linear Molecules Inside the Prolate Spheroidal C70 (D5h) Cage; 5. Planar C6 H6 and B3 N3 H6 Molecules Inside the Oblate Spheroidal C84 (D6h) Cage; 6. The ``Matreshka-Like'' Clusters L @ A l12 A l20 O30 (Ih) and L @ H e12 @ C60 (Ih); 7. Atoms Confined Inside the Supertight [H e12] Icosahedral ``Box''; Acknowledgements; References
  • Chapter 4. Spectroscopy of Confined Atomic Systems: Effect of Plasma1. Introduction; 2. Experimental Techniques; 3. Theoretical Development; 4. Interpretation of Spectral Properties and Atomic Data; 5. Spectra of Atoms Under Liquid Helium; 6. Summary and Future Directions; Acknowledgements; References; Chapter 5. The Energy Level Structure of Low-dimensional Multi-electron Quantum Dots; 1. Introduction; 2. Computational Methodology; 3. Quasi-one-dimensional Quantum Dots; 4. Quasi-two-dimensional Quantum Dots; 5. Summary; Acknowledgements; References
  • Chapter 6. Engineering Quantum Confined Silicon Nanostructures: Ab-Initio Study of the Structural, Electronic and Optical Properties1. Introduction; 2. Theoretical Methods; 3. Zero-dimensional Systems; 4. One-dimensional Systems; 5. Two-dimensional Systems; 6. Conclusions; Acknowledgments; References; Subject Index

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