Theoretical geochemistry: applications of quantum mechanics in the earth and mineral sciences
Gespeichert in:
| Beteilige Person: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | Englisch |
| Veröffentlicht: |
Oxford
Oxford University Press
1992
|
| Schlagwörter: | |
| Links: | http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788 http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788 http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788 |
| Beschreibung: | Includes bibliographical references and index Cover -- CONTENTS -- 146; INTRODUCTION -- 146;1 Historical perspective8212;ionic and atomistic approaches -- 146;2 Crystal45;field theory and the geochemistry of the transition metals -- 146;3 Quantum chemistry -- 146;4 Solid45;state quantum physics 40;band theory and related approaches41; -- 146;5 Quantum geochemistry -- 146;6 Models and methods -- EXPERIMENTAL METHODS -- 1 Diffraction effects -- 146;1 X45;ray diffraction -- 146;2 Neutron diffraction -- 146;3 Electron diffraction and associated phenomena -- 2 Electron and x45;ray spectroscopy -- 1 Photoelectron spectroscopy 40;and Auger electron spectroscopy41; -- 2 X45;ray emission spectroscopy -- 3 X45;ray absorption spectroscopy 40;including EXAFS and XANES41; -- 3 Optical 40;uv8211;visible8211;near45;ir41; spectroscopy -- 346;1 Electronic 40;optical41; absorption spectroscopy -- 346;2 Reflectance 40;diffuse and specular41; spectroscopy -- 4 Vibrational spectroscopy -- 446;1 Theoretical basis -- 446;2 Infrared spectroscopy -- - 446;3 Raman spectroscopy -- 446;4 Reporting of data -- 5 Nuclear spectroscopy -- 546;1 Nuclear quadrupole resonance -- 546;2 Nuclear magnetic resonance -- 546;3 The Mssbauer effect -- 6 Other methods -- 646;1 Electron spin resonance -- 7 Concluding remarks -- 346; THEORETICAL METHODS -- 346;1 Elements of quantum mechanics -- 346;2 Details of Hartree8211;Fock8211;Roothaan calculations58; Choice of basis set -- 346;1 Minimum basis sets -- 346;2 Extended basis sets58; Double45;38;35;95059; bases -- 346;3 Extended basis sets58; Polarized bases -- 346;4 Extended basis sets58; Other approaches -- 346;5 Basis set and calculated properties -- 346;3 Improvements on the Hartree8211;Fock wave function -- 346;4 Dependence of computation time on basis45;set size 40;and property calculated41; for Hartree8211;Fock8211;Roothaan and configuration45;interaction calculations -- 346;5 Prediction of properties other than equilibrium geometries from Hartree8211;Fock8211;Roothaan calculations -- - 346;6 Evaluation of spectral and other experimental parameters using Hartree8211;Fock8211;Roothaan calculations -- 346;7 Approximate Hartree8211;Fock methods -- 346;8 Hartree8211;Fock band45;structure calculations -- 346;9 Elements of density45;functional theory -- 346;10 The multiple45;scattering or scattered45;wave X45;38;35;94559; method -- 346;11 Density45;functional band theory -- 346;12 Theoretical ionic models8212;the modified electron45;gas approach -- 346;13 Simulation methods -- 346;14 Combined local45;density45;functional molecular dynamics approach -- 346;15 Relationships between localized and delocalized approaches -- 346;1546;1 Orbital and band energies -- 346;1546;2 Incorporation of external atoms of the solid into cluster calculations -- 346;16 Concluding remarks on different theoretical approaches -- 446; APPLICATION OF QUANTUM45;MECHANICAL METHODS TO SIMPLE INORGANIC 34;MOLECULES34; OF RELEVANCE TO MINERALOGY44; AND TO OXIDE M. This work is based on the observation that further major advances in geochemistry, particularly in understanding the rules that govern the ways in which elements come together to form minerals and rocks, will require the application of the theories of quantum mechanics. The book therefore outlines this theoretical background and discusses the models used to describe bonding in geochemical systems. It is the first book to describe and critically review the application of quantum mechanical theories to minerals and geochemical systems. The book consolidates valuable findings from chemistry and materials science as well as mineralogy and geochemistry, and the presentation has relevance to professionals in a wide range of disciplines. Experimental techniques are surveyed, but the emphasis is on applying theoretical tools to various groups of minerals: the oxides, silicates, carbonates, borates, and sulfides. Other topics dealt with in depth include structure, stereochemistry, bond strengths and stabilities of minerals, various physical properties, and the overall geochemical distribution of the elements |
| Umfang: | 1 Online-Ressource (xiv, 514 p.) |
| ISBN: | 0195044037 1280523298 1429407018 9780195044034 9781280523298 9781429407014 |
Internformat
MARC
| LEADER | 00000nam a2200000zc 4500 | ||
|---|---|---|---|
| 001 | BV043147076 | ||
| 003 | DE-604 | ||
| 005 | 00000000000000.0 | ||
| 007 | cr|uuu---uuuuu | ||
| 008 | 151126s1992 xx o|||| 00||| eng d | ||
| 020 | |a 0195044037 |9 0-19-504403-7 | ||
| 020 | |a 1280523298 |9 1-280-52329-8 | ||
| 020 | |a 1429407018 |c electronic bk. |9 1-4294-0701-8 | ||
| 020 | |a 9780195044034 |9 978-0-19-504403-4 | ||
| 020 | |a 9781280523298 |9 978-1-280-52329-8 | ||
| 020 | |a 9781429407014 |c electronic bk. |9 978-1-4294-0701-4 | ||
| 035 | |a (OCoLC)73520089 | ||
| 035 | |a (DE-599)BVBBV043147076 | ||
| 040 | |a DE-604 |b ger |e aacr | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-1046 |a DE-1047 | ||
| 082 | 0 | |a 551.9 |2 22 | |
| 100 | 1 | |a Tossell, John A. |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Theoretical geochemistry |b applications of quantum mechanics in the earth and mineral sciences |c John A. Tossell, David J. Vaughan |
| 264 | 1 | |a Oxford |b Oxford University Press |c 1992 | |
| 300 | |a 1 Online-Ressource (xiv, 514 p.) | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b c |2 rdamedia | ||
| 338 | |b cr |2 rdacarrier | ||
| 500 | |a Includes bibliographical references and index | ||
| 500 | |a Cover -- CONTENTS -- 146; INTRODUCTION -- 146;1 Historical perspective8212;ionic and atomistic approaches -- 146;2 Crystal45;field theory and the geochemistry of the transition metals -- 146;3 Quantum chemistry -- 146;4 Solid45;state quantum physics 40;band theory and related approaches41; -- 146;5 Quantum geochemistry -- 146;6 Models and methods -- EXPERIMENTAL METHODS -- 1 Diffraction effects -- 146;1 X45;ray diffraction -- 146;2 Neutron diffraction -- 146;3 Electron diffraction and associated phenomena -- 2 Electron and x45;ray spectroscopy -- 1 Photoelectron spectroscopy 40;and Auger electron spectroscopy41; -- 2 X45;ray emission spectroscopy -- 3 X45;ray absorption spectroscopy 40;including EXAFS and XANES41; -- 3 Optical 40;uv8211;visible8211;near45;ir41; spectroscopy -- 346;1 Electronic 40;optical41; absorption spectroscopy -- 346;2 Reflectance 40;diffuse and specular41; spectroscopy -- 4 Vibrational spectroscopy -- 446;1 Theoretical basis -- 446;2 Infrared spectroscopy -- | ||
| 500 | |a - 446;3 Raman spectroscopy -- 446;4 Reporting of data -- 5 Nuclear spectroscopy -- 546;1 Nuclear quadrupole resonance -- 546;2 Nuclear magnetic resonance -- 546;3 The Mssbauer effect -- 6 Other methods -- 646;1 Electron spin resonance -- 7 Concluding remarks -- 346; THEORETICAL METHODS -- 346;1 Elements of quantum mechanics -- 346;2 Details of Hartree8211;Fock8211;Roothaan calculations58; Choice of basis set -- 346;1 Minimum basis sets -- 346;2 Extended basis sets58; Double45;38;35;95059; bases -- 346;3 Extended basis sets58; Polarized bases -- 346;4 Extended basis sets58; Other approaches -- 346;5 Basis set and calculated properties -- 346;3 Improvements on the Hartree8211;Fock wave function -- 346;4 Dependence of computation time on basis45;set size 40;and property calculated41; for Hartree8211;Fock8211;Roothaan and configuration45;interaction calculations -- 346;5 Prediction of properties other than equilibrium geometries from Hartree8211;Fock8211;Roothaan calculations -- | ||
| 500 | |a - 346;6 Evaluation of spectral and other experimental parameters using Hartree8211;Fock8211;Roothaan calculations -- 346;7 Approximate Hartree8211;Fock methods -- 346;8 Hartree8211;Fock band45;structure calculations -- 346;9 Elements of density45;functional theory -- 346;10 The multiple45;scattering or scattered45;wave X45;38;35;94559; method -- 346;11 Density45;functional band theory -- 346;12 Theoretical ionic models8212;the modified electron45;gas approach -- 346;13 Simulation methods -- 346;14 Combined local45;density45;functional molecular dynamics approach -- 346;15 Relationships between localized and delocalized approaches -- 346;1546;1 Orbital and band energies -- 346;1546;2 Incorporation of external atoms of the solid into cluster calculations -- 346;16 Concluding remarks on different theoretical approaches -- 446; APPLICATION OF QUANTUM45;MECHANICAL METHODS TO SIMPLE INORGANIC 34;MOLECULES34; OF RELEVANCE TO MINERALOGY44; AND TO OXIDE M. | ||
| 500 | |a This work is based on the observation that further major advances in geochemistry, particularly in understanding the rules that govern the ways in which elements come together to form minerals and rocks, will require the application of the theories of quantum mechanics. The book therefore outlines this theoretical background and discusses the models used to describe bonding in geochemical systems. It is the first book to describe and critically review the application of quantum mechanical theories to minerals and geochemical systems. The book consolidates valuable findings from chemistry and materials science as well as mineralogy and geochemistry, and the presentation has relevance to professionals in a wide range of disciplines. Experimental techniques are surveyed, but the emphasis is on applying theoretical tools to various groups of minerals: the oxides, silicates, carbonates, borates, and sulfides. Other topics dealt with in depth include structure, stereochemistry, bond strengths and stabilities of minerals, various physical properties, and the overall geochemical distribution of the elements | ||
| 650 | 7 | |a SCIENCE / Earth Sciences / Geography |2 bisacsh | |
| 650 | 7 | |a SCIENCE / Earth Sciences / Geology |2 bisacsh | |
| 650 | 7 | |a Analytical geochemistry |2 fast | |
| 650 | 7 | |a Chemical bonds |2 fast | |
| 650 | 7 | |a Mineralogical chemistry |2 fast | |
| 650 | 7 | |a Quantum chemistry |2 fast | |
| 650 | 4 | |a Geografie | |
| 650 | 4 | |a Geologie | |
| 650 | 4 | |a Geowissenschaften | |
| 650 | 4 | |a Analytical geochemistry | |
| 650 | 4 | |a Quantum chemistry | |
| 650 | 4 | |a Mineralogical chemistry | |
| 650 | 4 | |a Chemical bonds | |
| 650 | 0 | 7 | |a Geochemie |0 (DE-588)4020198-3 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Mineralogie |0 (DE-588)4039457-8 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Quantenmechanik |0 (DE-588)4047989-4 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Geologie |0 (DE-588)4020227-6 |2 gnd |9 rswk-swf |
| 689 | 0 | 0 | |a Geochemie |0 (DE-588)4020198-3 |D s |
| 689 | 0 | 1 | |a Quantenmechanik |0 (DE-588)4047989-4 |D s |
| 689 | 0 | |8 1\p |5 DE-604 | |
| 689 | 1 | 0 | |a Geologie |0 (DE-588)4020227-6 |D s |
| 689 | 1 | 1 | |a Quantenmechanik |0 (DE-588)4047989-4 |D s |
| 689 | 1 | |8 2\p |5 DE-604 | |
| 689 | 2 | 0 | |a Mineralogie |0 (DE-588)4039457-8 |D s |
| 689 | 2 | 1 | |a Quantenmechanik |0 (DE-588)4047989-4 |D s |
| 689 | 2 | |8 3\p |5 DE-604 | |
| 700 | 1 | |a Vaughan, David J. |e Sonstige |4 oth | |
| 856 | 4 | 0 | |u http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788 |x Aggregator |3 Volltext |
| 912 | |a ZDB-4-EBA | ||
| 883 | 1 | |8 1\p |a cgwrk |d 20201028 |q DE-101 |u https://d-nb.info/provenance/plan#cgwrk | |
| 883 | 1 | |8 2\p |a cgwrk |d 20201028 |q DE-101 |u https://d-nb.info/provenance/plan#cgwrk | |
| 883 | 1 | |8 3\p |a cgwrk |d 20201028 |q DE-101 |u https://d-nb.info/provenance/plan#cgwrk | |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-028571267 | |
| 966 | e | |u http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788 |l DE-1046 |p ZDB-4-EBA |q FAW_PDA_EBA |x Aggregator |3 Volltext | |
| 966 | e | |u http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788 |l DE-1047 |p ZDB-4-EBA |q FAW_PDA_EBA |x Aggregator |3 Volltext | |
Datensatz im Suchindex
| _version_ | 1818981330240667648 |
|---|---|
| any_adam_object | |
| author | Tossell, John A. |
| author_facet | Tossell, John A. |
| author_role | aut |
| author_sort | Tossell, John A. |
| author_variant | j a t ja jat |
| building | Verbundindex |
| bvnumber | BV043147076 |
| collection | ZDB-4-EBA |
| ctrlnum | (OCoLC)73520089 (DE-599)BVBBV043147076 |
| dewey-full | 551.9 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 551 - Geology, hydrology, meteorology |
| dewey-raw | 551.9 |
| dewey-search | 551.9 |
| dewey-sort | 3551.9 |
| dewey-tens | 550 - Earth sciences |
| discipline | Geologie / Paläontologie |
| format | Electronic eBook |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>07248nam a2200793zc 4500</leader><controlfield tag="001">BV043147076</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">00000000000000.0</controlfield><controlfield tag="007">cr|uuu---uuuuu</controlfield><controlfield tag="008">151126s1992 xx o|||| 00||| eng d</controlfield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">0195044037</subfield><subfield code="9">0-19-504403-7</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">1280523298</subfield><subfield code="9">1-280-52329-8</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">1429407018</subfield><subfield code="c">electronic bk.</subfield><subfield code="9">1-4294-0701-8</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9780195044034</subfield><subfield code="9">978-0-19-504403-4</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9781280523298</subfield><subfield code="9">978-1-280-52329-8</subfield></datafield><datafield tag="020" ind1=" " ind2=" "><subfield code="a">9781429407014</subfield><subfield code="c">electronic bk.</subfield><subfield code="9">978-1-4294-0701-4</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)73520089</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV043147076</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">aacr</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-1046</subfield><subfield code="a">DE-1047</subfield></datafield><datafield tag="082" ind1="0" ind2=" "><subfield code="a">551.9</subfield><subfield code="2">22</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Tossell, John A.</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Theoretical geochemistry</subfield><subfield code="b">applications of quantum mechanics in the earth and mineral sciences</subfield><subfield code="c">John A. Tossell, David J. Vaughan</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Oxford</subfield><subfield code="b">Oxford University Press</subfield><subfield code="c">1992</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">1 Online-Ressource (xiv, 514 p.)</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">Includes bibliographical references and index</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">Cover -- CONTENTS -- 146; INTRODUCTION -- 146;1 Historical perspective8212;ionic and atomistic approaches -- 146;2 Crystal45;field theory and the geochemistry of the transition metals -- 146;3 Quantum chemistry -- 146;4 Solid45;state quantum physics 40;band theory and related approaches41; -- 146;5 Quantum geochemistry -- 146;6 Models and methods -- EXPERIMENTAL METHODS -- 1 Diffraction effects -- 146;1 X45;ray diffraction -- 146;2 Neutron diffraction -- 146;3 Electron diffraction and associated phenomena -- 2 Electron and x45;ray spectroscopy -- 1 Photoelectron spectroscopy 40;and Auger electron spectroscopy41; -- 2 X45;ray emission spectroscopy -- 3 X45;ray absorption spectroscopy 40;including EXAFS and XANES41; -- 3 Optical 40;uv8211;visible8211;near45;ir41; spectroscopy -- 346;1 Electronic 40;optical41; absorption spectroscopy -- 346;2 Reflectance 40;diffuse and specular41; spectroscopy -- 4 Vibrational spectroscopy -- 446;1 Theoretical basis -- 446;2 Infrared spectroscopy -- </subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a"> - 446;3 Raman spectroscopy -- 446;4 Reporting of data -- 5 Nuclear spectroscopy -- 546;1 Nuclear quadrupole resonance -- 546;2 Nuclear magnetic resonance -- 546;3 The Mssbauer effect -- 6 Other methods -- 646;1 Electron spin resonance -- 7 Concluding remarks -- 346; THEORETICAL METHODS -- 346;1 Elements of quantum mechanics -- 346;2 Details of Hartree8211;Fock8211;Roothaan calculations58; Choice of basis set -- 346;1 Minimum basis sets -- 346;2 Extended basis sets58; Double45;38;35;95059; bases -- 346;3 Extended basis sets58; Polarized bases -- 346;4 Extended basis sets58; Other approaches -- 346;5 Basis set and calculated properties -- 346;3 Improvements on the Hartree8211;Fock wave function -- 346;4 Dependence of computation time on basis45;set size 40;and property calculated41; for Hartree8211;Fock8211;Roothaan and configuration45;interaction calculations -- 346;5 Prediction of properties other than equilibrium geometries from Hartree8211;Fock8211;Roothaan calculations -- </subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a"> - 346;6 Evaluation of spectral and other experimental parameters using Hartree8211;Fock8211;Roothaan calculations -- 346;7 Approximate Hartree8211;Fock methods -- 346;8 Hartree8211;Fock band45;structure calculations -- 346;9 Elements of density45;functional theory -- 346;10 The multiple45;scattering or scattered45;wave X45;38;35;94559; method -- 346;11 Density45;functional band theory -- 346;12 Theoretical ionic models8212;the modified electron45;gas approach -- 346;13 Simulation methods -- 346;14 Combined local45;density45;functional molecular dynamics approach -- 346;15 Relationships between localized and delocalized approaches -- 346;1546;1 Orbital and band energies -- 346;1546;2 Incorporation of external atoms of the solid into cluster calculations -- 346;16 Concluding remarks on different theoretical approaches -- 446; APPLICATION OF QUANTUM45;MECHANICAL METHODS TO SIMPLE INORGANIC 34;MOLECULES34; OF RELEVANCE TO MINERALOGY44; AND TO OXIDE M.</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">This work is based on the observation that further major advances in geochemistry, particularly in understanding the rules that govern the ways in which elements come together to form minerals and rocks, will require the application of the theories of quantum mechanics. The book therefore outlines this theoretical background and discusses the models used to describe bonding in geochemical systems. It is the first book to describe and critically review the application of quantum mechanical theories to minerals and geochemical systems. The book consolidates valuable findings from chemistry and materials science as well as mineralogy and geochemistry, and the presentation has relevance to professionals in a wide range of disciplines. Experimental techniques are surveyed, but the emphasis is on applying theoretical tools to various groups of minerals: the oxides, silicates, carbonates, borates, and sulfides. Other topics dealt with in depth include structure, stereochemistry, bond strengths and stabilities of minerals, various physical properties, and the overall geochemical distribution of the elements</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">SCIENCE / Earth Sciences / Geography</subfield><subfield code="2">bisacsh</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">SCIENCE / Earth Sciences / Geology</subfield><subfield code="2">bisacsh</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Analytical geochemistry</subfield><subfield code="2">fast</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Chemical bonds</subfield><subfield code="2">fast</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Mineralogical chemistry</subfield><subfield code="2">fast</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">Quantum chemistry</subfield><subfield code="2">fast</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Geografie</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Geologie</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Geowissenschaften</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Analytical geochemistry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Quantum chemistry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Mineralogical chemistry</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Chemical bonds</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Geochemie</subfield><subfield code="0">(DE-588)4020198-3</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Mineralogie</subfield><subfield code="0">(DE-588)4039457-8</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Quantenmechanik</subfield><subfield code="0">(DE-588)4047989-4</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Geologie</subfield><subfield code="0">(DE-588)4020227-6</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Geochemie</subfield><subfield code="0">(DE-588)4020198-3</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="1"><subfield code="a">Quantenmechanik</subfield><subfield code="0">(DE-588)4047989-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="8">1\p</subfield><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="1" ind2="0"><subfield code="a">Geologie</subfield><subfield code="0">(DE-588)4020227-6</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="1" ind2="1"><subfield code="a">Quantenmechanik</subfield><subfield code="0">(DE-588)4047989-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="1" ind2=" "><subfield code="8">2\p</subfield><subfield code="5">DE-604</subfield></datafield><datafield tag="689" ind1="2" ind2="0"><subfield code="a">Mineralogie</subfield><subfield code="0">(DE-588)4039457-8</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="2" ind2="1"><subfield code="a">Quantenmechanik</subfield><subfield code="0">(DE-588)4047989-4</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="2" ind2=" "><subfield code="8">3\p</subfield><subfield code="5">DE-604</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Vaughan, David J.</subfield><subfield code="e">Sonstige</subfield><subfield code="4">oth</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788</subfield><subfield code="x">Aggregator</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ZDB-4-EBA</subfield></datafield><datafield tag="883" ind1="1" ind2=" "><subfield code="8">1\p</subfield><subfield code="a">cgwrk</subfield><subfield code="d">20201028</subfield><subfield code="q">DE-101</subfield><subfield code="u">https://d-nb.info/provenance/plan#cgwrk</subfield></datafield><datafield tag="883" ind1="1" ind2=" "><subfield code="8">2\p</subfield><subfield code="a">cgwrk</subfield><subfield code="d">20201028</subfield><subfield code="q">DE-101</subfield><subfield code="u">https://d-nb.info/provenance/plan#cgwrk</subfield></datafield><datafield tag="883" ind1="1" ind2=" "><subfield code="8">3\p</subfield><subfield code="a">cgwrk</subfield><subfield code="d">20201028</subfield><subfield code="q">DE-101</subfield><subfield code="u">https://d-nb.info/provenance/plan#cgwrk</subfield></datafield><datafield tag="943" ind1="1" ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-028571267</subfield></datafield><datafield tag="966" ind1="e" ind2=" "><subfield code="u">http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788</subfield><subfield code="l">DE-1046</subfield><subfield code="p">ZDB-4-EBA</subfield><subfield code="q">FAW_PDA_EBA</subfield><subfield code="x">Aggregator</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="966" ind1="e" ind2=" "><subfield code="u">http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788</subfield><subfield code="l">DE-1047</subfield><subfield code="p">ZDB-4-EBA</subfield><subfield code="q">FAW_PDA_EBA</subfield><subfield code="x">Aggregator</subfield><subfield code="3">Volltext</subfield></datafield></record></collection> |
| id | DE-604.BV043147076 |
| illustrated | Not Illustrated |
| indexdate | 2024-12-20T17:29:36Z |
| institution | BVB |
| isbn | 0195044037 1280523298 1429407018 9780195044034 9781280523298 9781429407014 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-028571267 |
| oclc_num | 73520089 |
| open_access_boolean | |
| owner | DE-1046 DE-1047 |
| owner_facet | DE-1046 DE-1047 |
| physical | 1 Online-Ressource (xiv, 514 p.) |
| psigel | ZDB-4-EBA ZDB-4-EBA FAW_PDA_EBA |
| publishDate | 1992 |
| publishDateSearch | 1992 |
| publishDateSort | 1992 |
| publisher | Oxford University Press |
| record_format | marc |
| spelling | Tossell, John A. Verfasser aut Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences John A. Tossell, David J. Vaughan Oxford Oxford University Press 1992 1 Online-Ressource (xiv, 514 p.) txt rdacontent c rdamedia cr rdacarrier Includes bibliographical references and index Cover -- CONTENTS -- 146; INTRODUCTION -- 146;1 Historical perspective8212;ionic and atomistic approaches -- 146;2 Crystal45;field theory and the geochemistry of the transition metals -- 146;3 Quantum chemistry -- 146;4 Solid45;state quantum physics 40;band theory and related approaches41; -- 146;5 Quantum geochemistry -- 146;6 Models and methods -- EXPERIMENTAL METHODS -- 1 Diffraction effects -- 146;1 X45;ray diffraction -- 146;2 Neutron diffraction -- 146;3 Electron diffraction and associated phenomena -- 2 Electron and x45;ray spectroscopy -- 1 Photoelectron spectroscopy 40;and Auger electron spectroscopy41; -- 2 X45;ray emission spectroscopy -- 3 X45;ray absorption spectroscopy 40;including EXAFS and XANES41; -- 3 Optical 40;uv8211;visible8211;near45;ir41; spectroscopy -- 346;1 Electronic 40;optical41; absorption spectroscopy -- 346;2 Reflectance 40;diffuse and specular41; spectroscopy -- 4 Vibrational spectroscopy -- 446;1 Theoretical basis -- 446;2 Infrared spectroscopy -- - 446;3 Raman spectroscopy -- 446;4 Reporting of data -- 5 Nuclear spectroscopy -- 546;1 Nuclear quadrupole resonance -- 546;2 Nuclear magnetic resonance -- 546;3 The Mssbauer effect -- 6 Other methods -- 646;1 Electron spin resonance -- 7 Concluding remarks -- 346; THEORETICAL METHODS -- 346;1 Elements of quantum mechanics -- 346;2 Details of Hartree8211;Fock8211;Roothaan calculations58; Choice of basis set -- 346;1 Minimum basis sets -- 346;2 Extended basis sets58; Double45;38;35;95059; bases -- 346;3 Extended basis sets58; Polarized bases -- 346;4 Extended basis sets58; Other approaches -- 346;5 Basis set and calculated properties -- 346;3 Improvements on the Hartree8211;Fock wave function -- 346;4 Dependence of computation time on basis45;set size 40;and property calculated41; for Hartree8211;Fock8211;Roothaan and configuration45;interaction calculations -- 346;5 Prediction of properties other than equilibrium geometries from Hartree8211;Fock8211;Roothaan calculations -- - 346;6 Evaluation of spectral and other experimental parameters using Hartree8211;Fock8211;Roothaan calculations -- 346;7 Approximate Hartree8211;Fock methods -- 346;8 Hartree8211;Fock band45;structure calculations -- 346;9 Elements of density45;functional theory -- 346;10 The multiple45;scattering or scattered45;wave X45;38;35;94559; method -- 346;11 Density45;functional band theory -- 346;12 Theoretical ionic models8212;the modified electron45;gas approach -- 346;13 Simulation methods -- 346;14 Combined local45;density45;functional molecular dynamics approach -- 346;15 Relationships between localized and delocalized approaches -- 346;1546;1 Orbital and band energies -- 346;1546;2 Incorporation of external atoms of the solid into cluster calculations -- 346;16 Concluding remarks on different theoretical approaches -- 446; APPLICATION OF QUANTUM45;MECHANICAL METHODS TO SIMPLE INORGANIC 34;MOLECULES34; OF RELEVANCE TO MINERALOGY44; AND TO OXIDE M. This work is based on the observation that further major advances in geochemistry, particularly in understanding the rules that govern the ways in which elements come together to form minerals and rocks, will require the application of the theories of quantum mechanics. The book therefore outlines this theoretical background and discusses the models used to describe bonding in geochemical systems. It is the first book to describe and critically review the application of quantum mechanical theories to minerals and geochemical systems. The book consolidates valuable findings from chemistry and materials science as well as mineralogy and geochemistry, and the presentation has relevance to professionals in a wide range of disciplines. Experimental techniques are surveyed, but the emphasis is on applying theoretical tools to various groups of minerals: the oxides, silicates, carbonates, borates, and sulfides. Other topics dealt with in depth include structure, stereochemistry, bond strengths and stabilities of minerals, various physical properties, and the overall geochemical distribution of the elements SCIENCE / Earth Sciences / Geography bisacsh SCIENCE / Earth Sciences / Geology bisacsh Analytical geochemistry fast Chemical bonds fast Mineralogical chemistry fast Quantum chemistry fast Geografie Geologie Geowissenschaften Analytical geochemistry Quantum chemistry Mineralogical chemistry Chemical bonds Geochemie (DE-588)4020198-3 gnd rswk-swf Mineralogie (DE-588)4039457-8 gnd rswk-swf Quantenmechanik (DE-588)4047989-4 gnd rswk-swf Geologie (DE-588)4020227-6 gnd rswk-swf Geochemie (DE-588)4020198-3 s Quantenmechanik (DE-588)4047989-4 s 1\p DE-604 Geologie (DE-588)4020227-6 s 2\p DE-604 Mineralogie (DE-588)4039457-8 s 3\p DE-604 Vaughan, David J. Sonstige oth http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788 Aggregator Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 3\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Tossell, John A. Theoretical geochemistry applications of quantum mechanics in the earth and mineral sciences SCIENCE / Earth Sciences / Geography bisacsh SCIENCE / Earth Sciences / Geology bisacsh Analytical geochemistry fast Chemical bonds fast Mineralogical chemistry fast Quantum chemistry fast Geografie Geologie Geowissenschaften Analytical geochemistry Quantum chemistry Mineralogical chemistry Chemical bonds Geochemie (DE-588)4020198-3 gnd Mineralogie (DE-588)4039457-8 gnd Quantenmechanik (DE-588)4047989-4 gnd Geologie (DE-588)4020227-6 gnd |
| subject_GND | (DE-588)4020198-3 (DE-588)4039457-8 (DE-588)4047989-4 (DE-588)4020227-6 |
| 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 | SCIENCE / Earth Sciences / Geography bisacsh SCIENCE / Earth Sciences / Geology bisacsh Analytical geochemistry fast Chemical bonds fast Mineralogical chemistry fast Quantum chemistry fast Geografie Geologie Geowissenschaften Analytical geochemistry Quantum chemistry Mineralogical chemistry Chemical bonds Geochemie (DE-588)4020198-3 gnd Mineralogie (DE-588)4039457-8 gnd Quantenmechanik (DE-588)4047989-4 gnd Geologie (DE-588)4020227-6 gnd |
| topic_facet | SCIENCE / Earth Sciences / Geography SCIENCE / Earth Sciences / Geology Analytical geochemistry Chemical bonds Mineralogical chemistry Quantum chemistry Geografie Geologie Geowissenschaften Geochemie Mineralogie Quantenmechanik |
| url | http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788 |
| work_keys_str_mv | AT tosselljohna theoreticalgeochemistryapplicationsofquantummechanicsintheearthandmineralsciences AT vaughandavidj theoreticalgeochemistryapplicationsofquantummechanicsintheearthandmineralsciences |