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04290nam a2200349 a 4500 |
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1904556 |
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20171111234740.0 |
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061018s1992 enka ob 001 0 eng d |
| 020 |
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|a 1429407018
|q (electronic bk.)
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| 020 |
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|a 9781429407014
|q (electronic bk.)
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| 020 |
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|a 1280523298
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| 020 |
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|a 9781280523298
|z 9780195044034
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| 040 |
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|a N$T
|b eng
|e pn
|z 0195044037
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| 050 |
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4 |
|a QE516.3
|b .T67 1992eb
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| 100 |
1 |
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|a Tossell, John A.
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| 245 |
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|a Theoretical geochemistry :
|b applications of quantum mechanics in the earth and mineral sciences /
|c John A. Tossell, David J. Vaughan.
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| 260 |
|
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|a Oxford ;
|b Oxford University Press,
|c 1992.
|a New York :
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| 300 |
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|a 1 online resource (xiv, 514 pages) :
|b illustrations
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| 504 |
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|a Includes bibliographical references and index.
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| 505 |
0 |
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|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 -- 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.
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| 650 |
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0 |
|a Analytical geochemistry.
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| 650 |
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0 |
|a Quantum chemistry.
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| 650 |
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|a Mineralogical chemistry.
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| 650 |
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|a Chemical bonds.
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| 650 |
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7 |
|a SCIENCE
|x Earth Sciences
|x Geography.
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| 650 |
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7 |
|a SCIENCE
|x Earth Sciences
|x Geology.
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| 650 |
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7 |
|a Analytical geochemistry.
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| 650 |
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7 |
|a Chemical bonds.
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| 650 |
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7 |
|a Mineralogical chemistry.
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| 700 |
1 |
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|a Vaughan, David J.,
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| 856 |
4 |
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|u http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=169788
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| 952 |
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|a CY-NiOUC
|b 5a0466686c5ad14ac1eeed20
|c 998a
|d 945l
|e -
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|z Books
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