UID:
almahu_9949697703102882
Format:
1 online resource (401 p.)
ISBN:
1-281-27280-9
,
9786611272807
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0-08-056916-1
Series Statement:
Advances in quantum chemistry ; 54
Content:
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume concerns the proceedings of the 4th International Conference on the DV-Xá Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals, ceramics and organic ma
Note:
Description based upon print version of record.
,
Front cover; Advances in Quantum Chemistry; Copyright page; Contents; Contributors; Foreword; Preface; Chapter 1 Thermal Spectroscopy of Magnesium-Zinc Binary Compounds Near Absolute Zero Kelvin: Coefficient of the Electronic Contribution to Heat Capacity and Density of States in the Vicinity of the Fermi Level; 1. Introduction; 2. Experimental; 3. Cluster Models for the DV-Xalpha Molecular Orbital Calculation; 4. Results and Discussions; 5. Conclusion; References; Chapter 2 First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung Potential
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1. Introduction2. Application of Madelung Potential to Semiconductor Crystals; 3. Application to Strained GaAs Crystal; 4. Discussions; 5. Conclusions; Acknowledgments; References; Chapter 3 Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advanced Li-Ion Batteries; 1. Introduction; 2. Experimental Details; 3. Computational Procedure; 4. Results and Discussions; 5. Conclusion; Acknowledgments; References; Chapter 4 Novel Theoretical Prediction Method of the Haldane Gap among the Azido-Bridged Compounds by DV-Xalpha Molecular Orbital Calculation
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1. Introduction2. Experimental Results and Cluster Models for DV-Xalpha Calculation; 3. Discussion; 4. Conclusion; Acknowledgments; References; Chapter 5 First-Principles Analysis of the Antiferromagnetic State; 1. Introduction; 2. Spin-Polarized First-Principles Calculational Method of Electronic State; 3. Mechanism Examination of the Antiferromagnetic State; 4. Conclusions; References; Chapter 6 Sulfur Trioxide Adsorption on Pt Surface; 1. Introduction; 2. Calculation; 3. Results and Discussions; 4. Conclusions; Acknowledgment; References
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Chapter 7 X-Ray Absorption Near-Edge Structure and Optical Properties of Hafnium Oxynitride Thin Films1. Introduction; 2. Experimental Procedure; 3. Results and Discussion; 4. Conclusion; Acknowledgments; References; Chapter 8 Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon: The Case of X@B6 and X@B12, X=H-Br; 1. Introduction; 2. Computational Method; 3. Results and Discussion; 4. Conclusion; References; Chapter 9 Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by ab initio Calculations; 1. Introduction
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2. Model and Calculation Details3. Results and Discussion; 4. Summary; Acknowledgments; References; Chapter 10 Quantum Mechanics and the Special and General Theory of Relativity; 1. Introduction; 2. The Model; 3. The Special Theory; 4. The General Theory; 5. Conclusions; Acknowledgments; References; Chapter 11 Electronic Structures of ATiO3 Perovskite Oxides (AequalBa, Sr, and Pb): Comparative First-Principles Study; 1. Introduction; 2. Details of Model and Calculations; 3. Results and Discussion; 4. Conclusion; References
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Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies
,
English
Additional Edition:
ISBN 0-12-373926-8
Language:
English
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