Elsevier S & T

Advances in Quantum Chemistry: DV-Xá for Industrial-Academic Cooperation

Sabin, John R.

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Table of contents
  • Contentsv
  • Contributorsxi
  • Forewordxix
  • Prefacexxi
  • Chapter 1 Thermal Spectroscopy of Magnesium-Zinc Binary Compounds Near Absolute Zero Kelvin: Coeffic1
  • 1. Introduction2
  • 2. Experimental3
  • 3. Cluster Models for the DV-Xalpha Molecular Orbital Calculation5
  • 4. Results and Discussions5
  • 5. Conclusion11
  • References12
  • Chapter 2 First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using M13
  • 1. Introduction13
  • 2. Application of Madelung Potential to Semiconductor Crystals14
  • 3. Application to Strained GaAs Crystal18
  • 4. Discussions20
  • 5. Conclusions21
  • Acknowledgments21
  • References21
  • Chapter 3 Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advance23
  • 1. Introduction24
  • 2. Experimental Details25
  • 3. Computational Procedure25
  • 4. Results and Discussions26
  • 5. Conclusion32
  • Acknowledgments32
  • References33
  • Chapter 4 Novel Theoretical Prediction Method of the Haldane Gap among the Azido-Bridged Compounds b35
  • 1. Introduction36
  • 2. Experimental Results and Cluster Models for DV-Xalpha Calculation38
  • 3. Discussion42
  • 4. Conclusion45
  • Acknowledgments45
  • References45
  • Chapter 5 First-Principles Analysis of the Antiferromagnetic State47
  • 1. Introduction47
  • 2. Spin-Polarized First-Principles Calculational Method of Electronic State49
  • 3. Mechanism Examination of the Antiferromagnetic State52
  • 4. Conclusions59
  • References60
  • Chapter 6 Sulfur Trioxide Adsorption on Pt Surface61
  • 1. Introduction62
  • 2. Calculation63
  • 3. Results and Discussions64
  • 4. Conclusions78
  • Acknowledgment78
  • References78
  • Chapter 7 X-Ray Absorption Near-Edge Structure and Optical Properties of Hafnium Oxynitride Thin Fil81
  • 1. Introduction81
  • 2. Experimental Procedure82
  • 3. Results and Discussion82
  • 4. Conclusion87
  • Acknowledgments87
  • References88
  • Chapter 8 Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon: The Case of X@B89
  • 1. Introduction90
  • 2. Computational Method91
  • 3. Results and Discussion92
  • 4. Conclusion101
  • References102
  • Chapter 9 Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by103
  • 1. Introduction104
  • 2. Model and Calculation Details105
  • 3. Results and Discussion108
  • 4. Summary112
  • Acknowledgments113
  • References113
  • Chapter 10 Quantum Mechanics and the Special and General Theory of Relativity115
  • 1. Introduction116
  • 2. The Model117
  • 3. The Special Theory120
  • 4. The General Theory122
  • 5. Conclusions130
  • Acknowledgments131
  • References132
  • Chapter 11 Electronic Structures of ATiO3 Perovskite Oxides (AequalBa, Sr, and Pb): Comparative Firs133
  • 1. Introduction134
  • 2. Details of Model and Calculations135
  • 3. Results and Discussion136
  • 4. Conclusion142
  • References143
  • Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies145
  • 1. Introduction146
  • 2. Calculation Procedure146
  • 3. Results and Discussion148
  • 4. Conclusion159
  • Acknowledgments159
  • References160
  • Chapter 13 Electronic Structure and Bonding in Amorphous Zr67Ni33 and Zr67Cu33161
  • 1. Introduction162
  • 2. Computational Procedure162
  • 3. Results165
  • 4. Discussion171
  • 5. Conclusions173
  • References174
  • Chapter 14 Local Electronic Structures from Analyzing and Modeling High-Energy Auger and Photoelectr175
  • 1. Introduction176
  • 2. Solid-State and Chemical Effects on KLL Auger Spectra (Diagram Transitions) of 3d Transition Meta176
  • 3. Initial- and Final-State Shake Up Excitations in KLL Auger Spectra (Photoinduced Near Threshold)181
  • 4. Auger Resonant Raman Processes: Effects of the Partial Density of Unoccupied Electronic States on183
  • 5. Further Electron Spectroscopic Methods for Studying Local Electronic Structures in Solids188
  • 6. Summary190
  • Acknowledgments190
  • References190
  • Chapter 15 X-Ray Absorption Spectroscopic Study on Polymerization of Aqueous Aluminate by DV-Xalpha193
  • 1. Introduction194
  • 2. Computational Method195
  • 3. Results and Discussion199
  • 4. Conclusions205
  • Acknowledgments206
  • References206
  • Chapter 16 Soft X-Ray Absorption Spectral Analysis of Amorphous Carbon and Carbon Black Using the DV209
  • 1. Introduction209
  • 2. Spectroscopic Measurements and the DV-Xalpha Calculation210
  • 3. Results and Discussion211
  • 4. Conclusion217
  • References218
  • Chapter 17 Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)n Using the DV-Xalpha Calc219
  • 1. Introduction219
  • 2. Experimental221
  • 3. Results and Discussion222
  • 4. Conclusions225
  • Acknowledgments226
  • References226
  • Chapter 18 Functions of Metal Oxide for Thermoelectric Materials and Electronic Structures227
  • 1. Introduction228
  • 2. Experiment and Calculation229
  • 3. Results and Discussion230
  • 4. Conclusion242
  • References243
  • Chapter 19 Characteristics of Chemical Bond in Perovskite-Type Hydrides245
  • 1. Introduction246
  • 2. Calculation Procedure246
  • 3. Results and Discussion247
  • 4. Summary252
  • Acknowledgments252
  • References253
  • Chapter 20 Chemical Bonding of Mobile Cations in Superionic Conductors255
  • 1. Introduction256
  • 2. Li3N Crystal257
  • 3. Sulfide-Based Li Ion Conducting Glasses264
  • 4. Conclusion269
  • References269
  • Chapter 21 Architecture of Hydrates and Local Structure of Acetic Acid Aqueous Solution: Ab Initio C271
  • 1. Introduction273
  • 2. Computation Details274
  • 3. Acetic Acid Water Dimer (HAcmiddotH2O)278
  • 4. Hydrogen-Bonding Rings and Networking in Multi-Hydrates of Acetic Acid Monomer281
  • 5. Architecture of Hydration Compounds286
  • 6. Intra-Network Hydroxyl Deprotonation of Acetic Acid Through Hydrogen Bonding286
  • 7. Cpmd Simulations290
  • 8. Conclusions293
  • Acknowledgments294
  • References294
  • Chapter 22 Current Situation and Future Development of Discrete Variational Multielectron Method297
  • 1. Introduction298
  • 2. Computational Procedure300
  • 3. 4fn-4fn-1 5D Transition Spectra for Trivalent RE Ions in LiYF4303
  • 4. MCD of Cr L2,3-Edge XANES of CrO2311
  • 5. Summary and Perspectives312
  • Acknowledgment313
  • References313
  • Chapter 23 Evaluation of Laboratory Ultra-Soft X-Ray Absorption Spectrometer by Li-K XANES Measureme315
  • 1. Introduction316
  • 2. Outline of the Spectrometer316
  • 3. Computational Method317
  • 4. Results and Discussion319
  • 5. Conclusions323
  • Acknowledgments323
  • References323
  • Chapter 24 Ab Initio Calculation of the Electronic Structure of ZnO with an Impurity from Li to Bi325
  • 1. Introduction326
  • 2. Cluster Models and Computational Procedure327
  • 3. Results329
  • 4. Discussion332
  • 5. Conclusions337
  • References338
  • Chapter 25 First-Principles Investigation of Dimethyl Ether Steam Reforming341
  • 1. Introduction341
  • 2. Calculational Procedure and Models344
  • 3. Results and Discussion350
  • 4. Conclusions358
  • References359
  • Subject Index361
  • Colour Plates365
Book details
  • Vendor Elsevier S & T
  • SKU 9780123739261
  • ISBN-13 9780080569161
  • Author Sabin, John R.
  • Category Science
  • Subject Physical & Theoretical

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Description eBook delivery & access Reviews
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 materials and spectroscopy.
The DV-Xá method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea.

* 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