000			07682cam a2200745Ia 4500
001			ocm73520089
003			OCoLC
005			20241002151149.0
006			m d
007			cr cnu---unuuu
008			061018s1992 enka ob 001 0 eng d
040			_aN$T _beng _epn _cN$T _dYDXCP _dOCLCQ _dOCLCG _dOCLCQ _dE7B _dOCLCQ _dIDEBK _dOCLCQ _dOCLCF _dOCLCO _dOCLCQ _dNLGGC _dOCLCQ _dAZK _dLOA _dCOCUF _dAGLDB _dMOR _dPIFAG _dYDX _dOCLCQ _dU3W _dSTF _dWRM _dOCLCQ _dVTS _dNRAMU _dINT _dOCLCQ _dAU@ _dUKCRE _dOCLCQ _dOCLCO _dCUS
019			_a144218773 _a647836333 _a748537572 _a814458405 _a819510788 _a821692057 _a961592462 _a962699058 _a966199537 _a988519795 _a991926169 _a1035654932 _a1037697547 _a1038691110 _a1045550211 _a1097147653 _a1153519602
020			_a1429407018 _q(electronic bk.)
020			_a9781429407014 _q(electronic bk.)
020			_a1280523298
020			_a9781280523298
020			_z9780195044034
020			_z0195044037
035			_a169788 _b(N$T)
035			_a(OCoLC)73520089 _z(OCoLC)144218773 _z(OCoLC)647836333 _z(OCoLC)748537572 _z(OCoLC)814458405 _z(OCoLC)819510788 _z(OCoLC)821692057 _z(OCoLC)961592462 _z(OCoLC)962699058 _z(OCoLC)966199537 _z(OCoLC)988519795 _z(OCoLC)991926169 _z(OCoLC)1035654932 _z(OCoLC)1037697547 _z(OCoLC)1038691110 _z(OCoLC)1045550211 _z(OCoLC)1097147653 _z(OCoLC)1153519602
050		4	_aQE516.3 _b.T67 1992eb
072		7	_aSCI _x030000 _2bisacsh
072		7	_aSCI _x031000 _2bisacsh
072		7	_aPNRP _2bicssc
082	0	4	_a551.9 _222
049			_aMAIN
100	1		_aTossell, John A., _eauthor. _9368585
245	1	0	_aTheoretical geochemistry : _bapplications of quantum mechanics in the earth and mineral sciences / _cJohn A. Tossell, David J. Vaughan.
260			_aOxford ; _aNew York : _bOxford University Press, _c1992.
300			_a1 online resource (xiv, 514 pages) : _billustrations
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
504			_aIncludes bibliographical references and index.
505	0		_aCover -- 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.
520			_aThis 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.
588	0		_aPrint version record.
590			_aWorldCat record variable field(s) change: 650
650		0	_aAnalytical geochemistry. _9154889
650		0	_aQuantum chemistry. _91519
650		0	_aMineralogical chemistry. _9105110
650		0	_aChemical bonds. _9104722
650		0	_aChemistry, Inorganic. _9115595
650		6	_aGéochimie analytique. _9130892
650		6	_aChimie quantique. _9100952
650		6	_aChimie inorganique. _9101850
650		7	_ainorganic chemistry. _2aat _9120101
650		7	_aSCIENCE _xEarth Sciences _xGeography. _2bisacsh _955452
650		7	_aSCIENCE _xEarth Sciences _xGeology. _2bisacsh _997777
650		7	_aAnalytical geochemistry. _2fast _0(OCoLC)fst00808346 _9154889
650		7	_aChemical bonds. _2fast _0(OCoLC)fst00852856 _9104722
650		7	_aMineralogical chemistry. _2fast _0(OCoLC)fst01022399 _9105110
650		7	_aQuantum chemistry. _2fast _0(OCoLC)fst01085086 _91519
655		4	_aElectronic books. _9396
700	1		_aVaughan, David J., _d1946- _eauthor. _9368586
776	0	8	_iPrint version: _aTossell, John A. _tTheoretical geochemistry. _dOxford ; New York : Oxford University Press, 1992 _z0195044037 _w(DLC) 90021551 _w(OCoLC)22663243
856	4	0	_3EBSCOhost _uhttps://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=169788
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938			_aEBSCOhost _bEBSC _n169788
938			_aProQuest MyiLibrary Digital eBook Collection _bIDEB _n52329
938			_aYBP Library Services _bYANK _n3104764
938			_aYBP Library Services _bYANK _n2480036
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999			_c727760 _d727760