Theoretical geochemistry: applications of quantum mechanics in the earth and mineral sciences
Gespeichert in:
| Beteiligte Personen: | , |
|---|---|
| Format: | Buch |
| Sprache: | Englisch |
| Veröffentlicht: |
New York [u.a.]
Oxford Univ. Press
1992
|
| Schlagwörter: | |
| Links: | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=003472319&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| Umfang: | XIV, 514 S. graph. Darst. |
| ISBN: | 0195044037 |
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Datensatz im Suchindex
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|---|---|
| adam_text | Theoretical Geochemistry:
Applications of Quantum
Mechanics in the Earth and
Mineral Sciences
JOHN A TOSSELL
Professor of Chemistry
University of Maryland
DAVID J VAUGHAN
Professor of Mineralogy
University of Manchester
New York Oxford
OXFORD UNIVERSITY PRESS
CONTENTS
1 INTRODUCTION 3
1 1 Historical perspective—ionic and atomistic
approaches,3
1 2 Crystal-field theory and the geochemistry of the
transition metals, 5
1 3 Quantum chemistry, 6
1 4 Solid-state quantum physics (band theory
and related approaches), 8
1 5 Quantum geochemistry, 9
1 6 Models and methods, 10
2 EXPERIMENTAL METHODS 14
2 1 Diffraction effects, 15
211 X-ray diffraction, 15
212 Neutron diffraction, 16
213 Electron diffraction and associated phenomena, 19
2 2 Electron and x-ray spectroscopy, 20
221 Photoelectron spectroscopy (and Auger
electron spectroscopy), 20
222 X-ray emission spectroscopy, 24
223 X-ray absorption spectroscopy (including
EXAFS and XANES), 29
2 3 Optical (uv-visible-near-ir) spectroscopy, 36
231 Electronic (optical) absorption spectroscopy, 38
232 Reflectance (diffuse and specular) spectroscopy, 47
2 4 Vibrational spectroscopy, 50
241 Theoretical basis, 50
x CONTENTS
242 Infrared spectroscopy, 53
243 Raman spectroscopy, 56
244 Reporting of data, 63
2 5 Nuclear spectroscopy, 64
251 Nuclear quadrupole resonance, 65
252 Nuclear magnetic resonance, 71
253 The Mossbauer effect, 78
2 6 Other methods, 87
261 Electron spin resonance, 87
2 7 Concluding remarks, 93
3 THEORETICAL METHODS 94
3 1 Elements of quantum mechanics, 95
3 2 Details of Hartree-Fock-Roothaan calculations: Choice
of basis set, 99
321 Minimum basis sets 100
322 Extended basis sets: Double-^ bases, 101
323 Extended basis sets: Polarized bases, 102
324 Extended basis sets: Other approaches, 102
325 Basis set and calculated properties, 103
3 3 Improvements on the Hartree-Fock wave function, 104
3 4 Dependence of computation time on basis-set size
(and property calculated) for Hartree-Fock-Roothaan and
configuration-interaction calculations, 106
3 5 Prediction of properties other than equilibrium geometries
from Hartree-Fock-Roothaan calculations, 107
3 6 Evaluation of spectral and other experimental parameters
using Hartree-Fock-Roothaan calculations, 110
3 7 Approximate Hartree-Fock methods, 113
3 8 Hartree-Fock band-structure calculations, 114
3 9 Elements of density-functional theory, 115
3 10 The multiple-scattering or scattered-wave X-a method, 120
3 11 Density-functional band theory, 123
3 12 Theoretical ionic models—the modified
electron-gas approach, 127
3 13 Simulation methods, 131
CONTENTS x
3 14 Combined local-density-functional molecular dynamics
approach, 134
3 15 Relationships between localized and delocalized
approaches, 135
3 15 1 Orbital and band energies, 135
3 15 2 Incorporation of external atoms of the solid into
cluster calculations, 137
3 16 Concluding remarks on different theoretical approaches, 139
4 APPLICATION OF QUANTUM-MECHANICAL METHODS
TO SIMPLE INORGANIC MOLECULES OF RELEVANCE
TO MINERALOGY, AND TO OXIDE MINERALS 142
4 1 The inorganic molecules SiO, SiO,, Si2O,, and Si3O3, 142
4 2 The SiF4 molecule, 147
421 Geometric structure of SiF4, 147
422 Electronic structure of SiF4 — electron spectroscopy, 148
423 Electronic structure of SiF4 — x-ray-absorption spectra, 152
424 Electronic structure of SiF4 — 29Si NMR spectra, 155
4 3 Major oxide minerals, 157
431 MgO (periclase), 157
432 A1,O3 (corundum), 163
433 SiO, [silica polymorphs; also Si(OH)4, SiO4-4, (SiH3),O,
and (OH)3SiOSi(OH)3], 167
4 4 Transition-metal oxides, 186
441 Titanium oxides, 186
442 Manganese oxides, 191
443 Iron oxides (and hydroxides), 198
444 Complex oxides, 205
445 Band theory and the transition-metal monoxides, 210
4 5 Calculation of Mossbauer parameters in iron oxides
(and other iron compounds), 212
5 APPLICATIONS TO SILICATE, CARBONATE,
AND BORATE MINERALS AND RELATED SPECIES 215
5 1 Introduction, 215
xii CONTENTS
5 2 Silicates, 215
521 Olivines: Geometric structures, 216
522 Olivines: Electronic structures, 221
523 Element distributions and solid solutions in olivines, 227
524 Structure and stability of silicates of intermediate
polymerization, 230
525 Electronic structures of silicates other than olivines
and SiO2, 234
5 3 Carbonates, 247
531 Carbonates: Geometric structures, 248
532 Carbonates: Electronic structures and properties, 250
5 4 Borates, 260
541 B2O3 and the borates: Geometric structures, 261
542 B,O3 and the borates: Spectra and electronic structures, 266
6 APPLICATION OF BONDING MODELS
TO SULFIDE MINERALS 274
6 1 Introduction, 274
6 2 Sphalerite, wurtzite, and related phases
[ZnS, CdS, HgS, (Zn,Fe)S], 275
6 3 Galena (PbS) and the isostructural selenide and telluride
minerals (PbSe, PbTe), 284
6 4 Pyrite (FeS,), pyrrhotite (Fe^S), and related phases
(CoS2, NiS2, CuS2, ZnS2; CoS, NiS), 289
6 5 Marcasite (FeS2), arsenopyrite (FeAsS), loellingite (FeAs,),
and related minerals, 299
6 6 Copper, copper-iron, and related sulfides
(Cu,S, CuS, CuFeS,, Cu5FeS4, Ag,S), 305
6 7 The thiospinels [Co3S4, CuCo,S4, (Co,Ni)3S4, Ni3S4,
FeNi,S4, FeCr,S4], 311
6 8 Other (including complex) sulfides [MoS2, Co9S8,
(Ni,Fe)9S8, Cul2Sb4S13, etc ], 316
6 9 Concluding remarks, 324
7 APPLICATIONS IN MINERAL PHYSICS
AND CHEMISTRY 326
7 1 Structure, bonding, and stereochemistry, 326
CONTENTS xii
711 Covalency and ionicity in solids from calculation
and experiment, 327
712 Calculation of geometric structures and their (phase)
relations: The example of the SiO, polymorphs, 331
713 Pauling s rules reinterpreted, 335
714 Qualitative molecular-orbital theory and
its applications 348
7 2 Minerals at elevated pressures and the interior
of the Earth, 360
721 Olivine and Mg,SiO4 spinel, 362
722 MgSiOj and CaSiO3 perovskite, 363
723 Simple oxides, structural and electronic
phase transitions, 366
724 Iron (and Fe-rich alloys) at core pressures, 371
7 3 Industrial mineral materials, 374
731 Zeolites, 374
732 Transition-metal sulfide catalysts, 378
7 4 Concluding remarks, 380
8 APPLICATIONS TO GEOCHEMICAL PROBLEMS 381
8 1 The nature of melts, glasses, and crystal-melt equilibria, 382
811 Silica glass and melt, 382
812 Glasses and melts of more complex compositions, 386
813 Crystal-melt equilibria, 393
8 2 Solution species, 394
821 Quantum-mechanical studies of water and aqueous
(ionic) solutions, 394
822 Aqueous metal complexes, hydrothermal solutions, and
hydrothermal ore deposits, 398
823 Theoretical studies on Zn chloride complexes in
aqueous solution, 403
8 3 Mineral surfaces, 405
831 The surface of MgO (periclase), 406
832 The surface of TiO, (rutile), 409
833 Oxide surface defects and the reactivity of surfaces, 411
834 The surface of ZnS (sphalerite), 412
835 The surface of Cu5FeS4 (bornite) and
atmospheric tarnishing, 413
xiv CONTENTS
836 Concluding remarks on surface studies, 415
8 4 Geochemical distribution of the elements, 417
841 The Goldschmidt classification: Ionic and
orbital interpretations, 418
842 Lithophile versus chalcophile behavior: The Af-0 versus
the M-S bond, 421
843 Geochemical coherence and geochemical
differentiation, 427
9 THE FUTURE 429
9 1 Capabilities of quantum-mechanical methods, 429
9 2 Future areas of application in structures and energetics, 431
9 3 Future applications in mineral spectroscopy, 432
9 4 New areas of application, 433
9 5 Research directions, 434
9 6 Epilog: Theoretical geochemistry and the Earth
and environmental sciences, 435
APPENDIX A Symbols, units, conversion factors,
and constants, 437
APPENDIX B Experimental methods for obtaining information on
structure and bonding, 440
APPENDIX c Quantum-mechanical (and related) calculational
methods and terminology, 454
REFERENCES, 458
INDEX, 509
|
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| illustrated | Illustrated |
| indexdate | 2024-12-20T08:35:09Z |
| institution | BVB |
| isbn | 0195044037 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-003472319 |
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| physical | XIV, 514 S. graph. Darst. |
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| spellingShingle | Tossell, John A. Vaughan, David J. Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences Analytical geochemistry Chemical bonds Mineralogical chemistry Quantum chemistry Geologie (DE-588)4020227-6 gnd Geochemie (DE-588)4020198-3 gnd Quantenmechanik (DE-588)4047989-4 gnd Mineralogie (DE-588)4039457-8 gnd |
| subject_GND | (DE-588)4020227-6 (DE-588)4020198-3 (DE-588)4047989-4 (DE-588)4039457-8 |
| title | Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences |
| title_auth | Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences |
| title_exact_search | Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences |
| title_full | Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences John A. Tossell ; David J. Vaughan |
| title_fullStr | Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences John A. Tossell ; David J. Vaughan |
| title_full_unstemmed | Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences John A. Tossell ; David J. Vaughan |
| title_short | Theoretical geochemistry |
| title_sort | theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences |
| title_sub | applications of quantum mechanics in the earth and mineral sciences |
| topic | Analytical geochemistry Chemical bonds Mineralogical chemistry Quantum chemistry Geologie (DE-588)4020227-6 gnd Geochemie (DE-588)4020198-3 gnd Quantenmechanik (DE-588)4047989-4 gnd Mineralogie (DE-588)4039457-8 gnd |
| topic_facet | Analytical geochemistry Chemical bonds Mineralogical chemistry Quantum chemistry Geologie Geochemie Quantenmechanik Mineralogie |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=003472319&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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