Advances in Quantum Chemistry

by Sabin; Brändas; Kawai; Kim; Adachi

• ISBN13: 9780123739261
• ISBN10: 0123739268
• Edition: 1st
• Format: Hardcover
• Copyright: 2008-03-12
• Publisher: Elsevier Science

Summary

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

Table of Contents

Contributors	p. xi
Foreword	p. xix
Preface	p. xxi
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	p. 1
Introduction	p. 2
Experimental	p. 3
Cluster Models for the DV-X[alpha] Molecular Orbital Calculation	p. 5
Results and Discussions	p. 5
Conclusion	p. 11
References	p. 12
First-Principles Calculation of Energy Band Structure of Gallium Arsenide Crystals Using Madelung Potential	p. 13
Introduction	p. 13
Application of Madelung Potential to Semiconductor Crystals	p. 14
Application to Strained GaAs Crystal	p. 18
Discussions	p. 20
Conclusions	p. 21
Acknowledgments	p. 21
References	p. 21
Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advanced Li-Ion Batteries	p. 23
Introduction	p. 24
Experimental Details	p. 25
Computational Procedure	p. 25
Results and Discussions	p. 26
Conclusion	p. 32
Acknowledgments	p. 32
References	p. 33
Novel Theoretical Prediction Method of the Haldane Gap among the Azido-Bridged Compounds by DV-X[alpha] Molecular Orbital Calculation	p. 35
Introduction	p. 36
Experimental Results and Cluster Models for DV-X[alpha] Calculation	p. 38
Discussion	p. 42
Conclusion	p. 45
Acknowledgments	p. 45
References	p. 45
First-Principles Analysis of the Antiferromagnetic State	p. 47
Introduction	p. 47
Spin-Polarized First-Principles Calculational Method of Electronic State	p. 49
Mechanism Examination of the Antiferromagnetic State	p. 52
Conclusions	p. 59
References	p. 60
Sulfur Trioxide Adsorption on Pt Surface	p. 61
Introduction	p. 62
Calculation	p. 63
Results and Discussions	p. 64
Conclusions	p. 78
Acknowledgment	p. 78
References	p. 78
X-Ray Absorption Near-Edge Structure and Optical Properties of Hafnium Oxynitride Thin Films	p. 81
Introduction	p. 81
Experimental Procedure	p. 82
Results and Discussion	p. 82
Conclusion	p. 87
Acknowledgments	p. 87
References	p. 88
Atomic and Electronic Structures of Boron Clusters in Crystalline Silicon: The Case of X@B[subscript 6] and X@B[subscript 12], X=H-Br	p. 89
Introduction	p. 90
Computational Method	p. 91
Results and Discussion	p. 92
Conclusion	p. 101
References	p. 102
Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO[subscript 3] by ab initio Calculations	p. 103
Introduction	p. 104
Model and Calculation Details	p. 105
Results and Discussion	p. 108
Summary	p. 112
Acknowledgments	p. 113
References	p. 113
Quantum Mechanics and the Special and General Theory of Relativity	p. 115
Introduction	p. 116
The Model	p. 117
The Special Theory	p. 120
The General Theory	p. 122
Conclusions	p. 130
Acknowledgments	p. 131
References	p. 132
Electronic Structures of ATiO[subscript 3] Perovskite Oxides (A = Ba, Sr, and Pb): Comparative First-Principles Study	p. 133
Introduction	p. 134
Details of Model and Calculations	p. 135
Results and Discussion	p. 136
Conclusion	p. 142
References	p. 143
New Expression of the Chemical Bond in Hydrides Using Atomization Energies	p. 145
Introduction	p. 146
Calculation Procedure	p. 146
Results and Discussion	p. 148
Conclusion	p. 159
Acknowledgments	p. 159
References	p. 160
Electronic Structure and Bonding in Amorphous Zr[subscript 67]Ni[subscript 33] and Zr[subscript 67]Cu[subscript 33]	p. 161
Introduction	p. 162
Computational Procedure	p. 162
Results	p. 165
Discussion	p. 171
Conclusions	p. 173
Acknowledgments	p. 174
References	p. 174
Local Electronic Structures from Analyzing and Modeling High-Energy Auger and Photoelectron Spectra of Solids	p. 175
Introduction	p. 176
Solid-State and Chemical Effects on KLL Auger Spectra (Diagram Transitions) of 3d Transition Metals: Experiments and Models of Interpretation	p. 176
Initial- and Final-State Shake Up Excitations in KLL Auger Spectra (Photoinduced Near Threshold) of Cu and Ni Metals	p. 181
Auger Resonant Raman Processes: Effects of the Partial Density of Unoccupied Electronic States on Resonant KLL Auger Spectra in Cu and Ni Metals	p. 183
Further Electron Spectroscopic Methods for Studying Local Electronic Structures in Solids	p. 188
Summary	p. 190
Acknowledgments	p. 190
References	p. 190
X-Ray Absorption Spectroscopic Study on Polymerization of Aqueous Aluminate by DV-X[alpha] Molecular-Orbital Method	p. 193
Introduction	p. 194
Computational Method	p. 195
Results and Discussion	p. 199
Conclusions	p. 205
Acknowledgments	p. 206
References	p. 206
Soft X-Ray Absorption Spectral Analysis of Amorphous Carbon and Carbon Black Using the DV-X[alpha] Method	p. 209
Introduction	p. 209
Spectroscopic Measurements and the DV-X[alpha] Calculation	p. 210
Results and Discussion	p. 211
Conclusion	p. 217
Acknowledgments	p. 218
References	p. 218
Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)[subscript n] Using the DV-X[alpha] Calculations	p. 219
Introduction	p. 219
Experimental	p. 221
Results and Discussion	p. 222
Conclusions	p. 225
Acknowledgments	p. 226
References	p. 226
Functions of Metal Oxide for Thermoelectric Materials and Electronic Structures	p. 227
Introduction	p. 228
Experiment and Calculation	p. 229
Results and Discussion	p. 230
Conclusion	p. 242
References	p. 243
Characteristics of Chemical Bond in Perovskite-Type Hydrides	p. 245
Introduction	p. 246
Calculation Procedure	p. 246
Results and Discussion	p. 247
Summary	p. 252
Acknowledgments	p. 252
References	p. 253
Chemical Bonding of Mobile Cations in Superionic Conductors	p. 255
Introduction	p. 256
Li[subscript 3]N Crystal	p. 257
Sulfide-Based Li Ion Conducting Glasses	p. 264
Conclusion	p. 269
References	p. 269
Architecture of Hydrates and Local Structure of Acetic Acid Aqueous Solution: Ab Initio Calculations and Car-Parrinello Molecular Dynamics (CPMD) Simulations on Hydrogen-Bonding Rings, Network, and Intra-Hydrate Protonation in Multi-Hydrates of Acetic Acid Monomer	p. 271
Introduction	p. 273
Computation Details	p. 274
Acetic Acid Water Dimer (HAc [middle dot] H[subscript 2]O)	p. 278
Hydrogen-Bonding Rings and Networking in Multi-Hydrates of Acetic Acid Monomer	p. 281
Architecture of Hydration Compounds	p. 286
Intra-Network Hydroxyl Deprotonation of Acetic Acid Through Hydrogen Bonding	p. 286
CPMD Simulations	p. 290
Conclusions	p. 293
Acknowledgments	p. 294
References	p. 294
Current Situation and Future Development of Discrete Variational Multielectron Method	p. 297
Introduction	p. 298
Computational Procedure	p. 300
4f[superscript n]-4f[superscript n-1]5d Transition Spectra for Trivalent RE Ions in LiYF[subscript 4]	p. 303
MCD of Cr L[subscript 2,3]-Edge XANES of CrO[subscript 2]	p. 311
Summary and Perspectives	p. 312
Acknowledgment	p. 313
References	p. 313
Evaluation of Laboratory Ultra-Soft X-Ray Absorption Spectrometer by Li-K XANES Measurements and Their DV-X[alpha] Calculations	p. 315
Introduction	p. 316
Outline of the Spectrometer	p. 316
Computational Method	p. 317
Results and Discussion	p. 319
Conclusions	p. 323
Acknowledgments	p. 323
References	p. 323
Ab Initio Calculation of the Electronic Structure of ZnO with an Impurity from Li to Bi	p. 325
Introduction	p. 326
Cluster Models and Computational Procedure	p. 327
Results	p. 329
Discussion	p. 332
Conclusions	p. 337
References	p. 338
First-Principles Investigation of Dimethyl Ether Steam Reforming	p. 341
Introduction	p. 341
Calculational Procedure and Models	p. 344
Results and Discussion	p. 350
Conclusions	p. 358
References	p. 359
Subject Index	p. 361
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