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Theoretical geochemistry : applications of quantum mechanics in the earth and mineral sciences /

Main Author: Tossell, John A.
Other Authors: Vaughan, David J.,
Format: Book
Language:English
Published: Oxford ; New York : Oxford University Press, 1992.
Subjects:
Analytical geochemistry.
Quantum chemistry.
Mineralogical chemistry.
Chemical bonds.
SCIENCE > Earth Sciences > Geography.
SCIENCE > Earth Sciences > Geology.
Online Access:http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=169788
Table of Contents:
  • 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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