| Description |
1 online resource (x, 297 pages) : illustrations. |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Series |
Advances in Quantum Chemistry ; 58
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| Bibliography |
Includes bibliographical references and index. |
| Note |
Print version record. |
| Summary |
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 articles, invited reviews and proceedings of major international conferences and workshops * Written by leading international researchers in quantum and theoretical chemistry * Highlights important interdisciplinary developments. |
| Contents |
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 |
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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 |
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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 |
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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 |
| Language |
English. |
| Subject |
Quantum chemistry.
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Chemistry, Physical and theoretical.
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Chemistry, Physical |
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Chimie quantique.
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Chimie physique et théorique.
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physical chemistry.
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Chemistry, Physical and theoretical
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Quantum chemistry
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| Added Author |
Sabin, John R.
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Brändas, Erkki.
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Cruz, Salvador A.
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| Other Form: |
0123750741 |
| ISBN |
9780123750747 (electronic bk.) |
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0123750741 (electronic bk.) |
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0123750741 |
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9786612381751 |
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6612381752 |
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0123756944 |
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9780123756947 |
| Standard No. |
CDX 11510761 |
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DEBSZ 40533057X |
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