Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis

Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis

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Format: Buch
Sprache:English
Veröffentlicht: New Jersey u.a. World Scientific 2005
Schriftenreihe:Series on neutron techniques and applications 3
Schlagworte:
Neutrons - Diffusion
Spectres de vibration
Schwingungsspektroskopie
Inelastische Neutronenstreuung
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245 1 0 |a Vibrational spectroscopy with neutrons  |b with applications in chemistry, biology, materials science and catalysis  |c PCH MItchell ... 
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689 0 1 |a Schwingungsspektroskopie  |0 (DE-588)4128960-2  |D s 
689 0 |5 DE-604 
700 1 |a Mitchell, Philip C. H.  |e Sonstige  |4 oth 
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Datensatz im Suchindex

_version_ 1819639786207444992
adam_text CONTENTS .............................................................................................................. FOREWORD V ............................................................................................ ACKNOWLEDGEMENTS XV ABBREVIATIONS. ACRONYMS AND COMPUTER PROGRARNS .......................................... XIX GLOSSARY OF SYMBOLS .......................................................................................... XIX 1 INTRODUCTION ....................................................................................................... 1 1.1 HISTORICAL DEVELOPMENT OF NEUTRON SCATTERING AND KEY CONCEPTS ................ 1 1.2 INELASTIC NEUTRON SCATTERING (INS)-A SPECTROSCOPIC TECHNIQUE ................. 3 ............................................................................................... 1.3 INS SPECTRA -5 1.4 INFORMATION CONTENT OF AN INS SPECTRUM ................................................... 7 1.5 WHEN TO USE NEUTRONS ................................................................................. 8 1.6 A NOTE ON UNITS, SYMBOLS AND CHEMICAL NAMES .......................................... 9 1.6.1 SPECTRORNETERS-ACCURACY AND PRECISION OF REPORTED RESULTS ............ 10 1.7 REFERENCES ............................................................................................ 11 2 THE THEORY OF INELASTIC NEUTRON SCATTENNG SPECTROSCOPY .............................. 13 2.1 THE ATOMIC CROSS SECTIONS ................................................................... 15 2.1.1 THE COHERENT AND INCOHERENT SCATTERING STRENGTHS ............................ 15 ............................................................................. 2.1.2 SPIN INCOHERENCE 17 ........................................................ 2.1.3 THE INCOHERENT APPROXIMATION 19 2.1.4 COMPARISON WITH PHOTON SCATTERING CROSS SECTIONS ........................... 20 .................................................................. 2.2 SOME PRACTICAL CONSEQUENCES -21 ....................................................................... 2.2.1 EFFECTS OF DEUTERATION 22 ............................................................... 2.3 ENERGY AND MORNENTUM TRANSFER 23 ....................... 2.3.1 WORKED EXAMPLES+ALCULATING MOMENTUM TRANSFER 25 .................................................................................. 2.4 THERMAL ELLIPSOIDS -27 2.5 THE THEORETICAL HEWORK OF NEUTRON SCATTENNG ..................................... 29 ... VLU VIBRATIONAL SPECTROSCOPY WITH NEUTRONS 2.5.1 THE SCATTENNG LAW .................................................................... 1 2.5.2 POWDER AVERAGING ............................................................................ -35 2.5.3 WORKED EXAMPLE-HYDROGENDIFLUORIDE (BIFLUORIDE) ION [HF2]- ...... 41 2.6 BAND SHAPING PROCESSES IN NEUTRON SPECTROSCOPY .................................... 45 2.6.1 VIBRATIONAL DISPERSION ...................................................................... 46 2.6.2 DENSITY OF VIBRATIONAL STATES ............................................................. 49 2.6.3 PHONON WINGS ................................................................................... 53 2.6.4 WORKED EXAMPLE-PHONON WINGS OF THE BIFLUORIDE ION ................... 56 2.6.5 MOLECULAR RECOIL ............................................................................... 59 2.7 CONCLUSION ............................................................................................... 64 2.8 REFERENCES ............................................................................................... 65 3 INSTRUMENTATION AND EXPERIMENTAL METHODS .................................................... 67 3.1 NEUTRON SOURCES ...................................................................................... -67 3.1.1 REACTOR SOURCES ................................................................................ 68 3.1.2 SPALLATION SOURCES ............................................................................ 73 3.1.3 WHICH TO USE-REACTOR OR SPALLATION SOURCE? .................................... 79 3.2 NEUTRON TRANSPORT ..................................................................................... 81 3,2.1 NEUTRON BEAM-TUBES ......................................................................... 81 3.2.2 NEUTRON GUIDES ................................................................................. 82 3.3 NEUTRON DETECTION AND INSTRUMENT SHIELDING ............................................ 83 3.3.1 DETECTION .......................................................................................... 84 3.3.2 INSTRUMENTAL SHIELDING ...................................................................... 87 3.4 NEUTRON SPECTROMETERS ............................................................................. 89 3.4.1 TNPLE AXIS SPECTROMETERS ................................................................. 89 3.4.2 INDIRECT GEOMEIRY INSTRUMENTS .......................................................... 91 3.4.3 DIRECT GEOMETRY INSTRUMENTS .......................................................... 111 3.4.4 CHOOSING THE OPTIMAL TECHNIQUE ..................................................... 120 3.5 SAMPLE HANDLING .................................................................................... 122 3.5.1 SAMPLE QUANTITY AND MULTIPLE SCATTERING ........................................ 123 3.5.2 CRYOGENICS ..................................................................................... 126 3.5.3 CONVENTIONAL SAMPLES .............................................................. 128 3.5.4 TEMPERATURE, PRESSURE AND MAGNETIC FIELD ..................................... 129 3.5.5 CATALYSTS AND IN SITU EXPENMENTS .................................................. 130 3.5.6 SAFETY ......................................................................................... 132 3.6 REFERENCES ............................................................................................ 134 4 INTERPRETATION AND ANALYSIS OF SPECTRA USING MOLECULAR MODELLING .............. 137 4.1 MODELLING-THE CLASSICAL AND AB INITIO APPROACHES ............................... 137 4.1.1 THE BORN-OPPENHEIMER APPROXIMATION ......................................... 138 4.2 NORMAL MODE ANALYSIS OF MOLECULAR VIBRATIONS ..................................... 139 4.2.1 VIBRATIONS IN MOLECULES ........................................................... 140 4.2.2 CALCULATION OF VIBRATIONAL FIEQUENCIES AND DISPLACEMENTS ............. 141 CONTENTS IX ................................................................... 4.2.3 THE QUANTUM PROBLEM 145 4.2.4 THE ENERGY LEVELS OF THE HARMONIC OSCILLATOR ................................. 146 4.2.5 WORKED EXAMPLE-VIBRATIONAL FREQUENCIES OF THE BIFLUORIDE ION ... 147 4.2.6 COMPARISON WITH EXPERIMENT-SODIUM BIFLUORIDE ......................... 153 4.2.7 A MOLECULAR MODELLING EXAMPLE-ADAMANTANE ............................. 155 .............................................. 4.3 THE VIBRATIONAL PROBLEM IN THE SOLID STATE 156 ............................................................. 4.3.1 THE SOLID SIATE-CRYSIALS 156 4.3.2 VIBRATIONS IN ONEDIMENSIONAL CRYSTAL-ONE ATOM PER MIT CELL ..... 156 4.3.3 VIBRATIONS IN ONE-DIMENSIONAL CRYSTAL-TWO ATOMS PER MIT CE11 ... 159 ........................................................ 4.3.4 THE THREE-DIMENSIONAL CRYSTAL 162 .............................. 4.3.5 EXAMPLE OF A SIMPLE SYSTENI-LITHIUM HYDRIDE 164 4.3.6 CALCULATION OF THE SCATTERING LAW .................................................... 165 4.3.7 THE-K-SPACE GRID-COMPUTATIONAL AND INSTRUMENTAL ASPECTS .......... 167 4.3.8 COMPARISON WITH EXPERIRNENT-SODIUM BIFLUORIDE ......................... 168 4.4 CALCULATIONS THAT AVOID SOLVING THE DYNAMICAL MATRIX ........................... 170 ....................................................................... 4.4.1 MOLECULAR DYNAMICS 170 4.4.2 THE VELOCITY AUTOCORRELATION FUNCTION .......................................... 171 ....................................................... 4.4.3 COMPUTATIONAL CONSIDERATIONS 172 4.5 AB INITIO METHODS ................................................................................... 173 ..................................................................... 4.5.1 HARTREE-FOCK METHOD 173 4.5.2 DENSITY FUENCTIONAL THEORY ............................................................... 173 4.6 USE OF FORCE FIELDS DERIVED FROM CLASSICAL MECHANICS ............................ 174 ...................................................................... 4.7 THE ACLIMAX PROGRAM 176 ............................................................................................ 4.8 CONCLUSION 177 4.9 REFERENCES ......................................................................................... 1 7 8 5 ANALYSIS OF LNS SPECTRA ................................................................................. 183 5.1 GENERAL CONSIDERATIONS-MODEL COMPOUNDS AND THE INS DATABASE ....... 184 5.2 AMMONIUM BROMIDE .............................................................................. 185 5.2.1 OBSERVED INS SPECTRUM OF AMMONIUM BROMIDE ............................ 188 ............................................................................. 5.2.2 MOLECULAR RECOIL 195 5.3 BENZENE ................................................................................................. 197 ........................................................................ 5.3.1 THE INTERNAL MODES 197 ......................................................... 5.3.2 IMPACT OF THE EXTERNAL MODES 201 ..................... 5.4 MOLECULAR SYSTEMS USING A DIRECT GEOMETRY SPECTROMETER 205 ....................................................... 5.4.1 A SPECIAL CASE-LIQUID HELIUM 206 5.4.2 RUBIDIUM HEXAHYDRIDOPLATINATE(1V) .............................................. 207 5.4.3 PHONON WINGS ................................................................................ 212 5.4.4 LOW MOMENTUM TRANSFER SPECTRA .................................................... 214 ............................................................................................ 5.5 CONCLUSION 1 5 ............................................................................................ 5.6 REFERENCES -215 6 DIHYDROGEN AND HYDRIDES .............................................................................. 219 LEE ............................... 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SAP3ALOM SPQE!PJO UO!LOUR @UOGE)OI A A 1.9 SUOQNAU RL)!~ ADMSOQ3ADS PUOP~Q!~ X 7.5.2 AMMONIUM AND PROTONATED ZEOLITE RHO .......................................... 338 7.5.3 HYDRATED H-MORDENITE AND ZSM-5 ............................................... 339 7.5.4 MOLECULES IN ZEOLITES ...................................................................... 340 7.6 META1 SULFIDE CATALYSTS ........................................................................... 345 7.6.1 S-H VIBRATIONAL MODES .................................................................. -349 7.6.2 METAL-HYDROGEN VIBRATIONAL MODES ................................................ 349 7.6.3 LATTICE VIBRATIONS AND HYDROGEN RIDING MODES ............................... 350 7.6.4 COMPUTED INS SPECTRA ................................................................... 350 7.6.5 ADSORBED DIHYDROGEN ..................................................................... 351 7.6.6 THIOPHENE AND RELATED COMPOUNDS ................................................. 353 7.7 CONCLUSION ............................................................................................. 356 7.8 REFERENCES ............................................................................................. 356 ORGANIC AND ORGANOMETALLIC COMPOUNDS ..................................................... 367 8.1 ANALYSIS OF THE INS SPECTRA OF ORGANIC COMPOUNDS ............................... 367 8.1 . 1 GROUP TIEQUENCIES .......................................................................... 368 8.1.2 THE WILSON GF METHOD .................................................................. 369 8.1.3 AB INITIO METHODS ........................................................................... 371 8.2 ALKANES AND CYCLOALHES ...................................................................... 374 8.3 ALKENES AND ALKYNES ............................................................................. -379 8.4 AROMATIC AND HETEROAROMATIC COMPOUNDS ............................................. 379 8.5 OXYGEN CONTAINING COMPOUNDS ............................................................ -381 8.6 NITROGEN CONTAINING COMPOUNDS ............................................................ 384 8.7 ORGANOMETALLIC COMPOUNDS .................................................................. -385 8.8 REFERENCES ............................................................................................ -385 9 HYDROGEN BONDING ........................................................................................ 393 9.1 SPECTROSCOPIC CONSEQUENCES OF HYDROGEN BONDING ................................ 394 9.1 . 1 GENERAL CONSIDERATIONS .................................................................. -395 9.1.2 SYMMEIRIC HYDROGEN BONDS ........................................................... 396 9.2 WATER ..................................................................................................... 397 9.2.1 ISOLATED WATER MOLECULES IN MINERAL LATTICES .................................. 398 9.2.2 THE PROTONATED SPECIES OF WATER ..................................................... 40 1 9.2.3 WATER-WATER SOLIDS-THE ICES ......................................................... 402 9.2.4 WATER AT BIOLOGICAL INTERFACES ......................................................... 408 9.3 PROTON TRANSFER ....................................................................................... 410 9.3.1 THE DICARBOXYLATE MODEL SYSTEMS .................................................. 410 9.3.2 PROTON CONDUCTING MATENALS ........................................................... 418 9.4 UNUSUAL PROTONIC SPECIES ...................................................................... -419 9.4.1 THE ISOTROPIC PROTON ....................................................................... 419 9.4.2 THE TIEE PROTON ............................................................................... 420 9.5 CONCLUSION ............................................................................................. 422 9.6 REFERENCES ............................................................................................ -422 ........................................................................................... 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A2.5 POWDER AVERAGING 559 ........................................................................................... A2.6 RE FERENCES 562 ....................................................................................................... APPENDIX 3 565 THE RESOLUTION FUNCTION OF CRYSTAL ANALYSER SPECTROMETERS ........................... 565 ....................................................................... A3.1 THE RESOLUTION FUNCTION 565 ............................................................. A3.1.1 THE TIME DEPENDENT TERM 566 A3.1.2 THE INCIDENT FLIGHT PATH DEPENDENT TERM ...................................... 567 ................................................. A3.1.3 THE FINAL ENERGY DEPENDENT TERM 568 A3.1.4 THE FINAL FLIGHT PATH DEPENDENT TERM ........................................... 570 A3.1.5 THE RESOLUTION FUNCTION ............................................................... 571 .................................................................................. A3.2 DESIGN ELEMENTS 573 A3.2.1 TIME FOCUSING ............................................................................. 573 ...................................................................... A3.2.2 THE MARX PRINCIPLE 575 .......................................................................................... A3.3 REFERENCES -576 ...................................................................................................... APPENDIX 4 -577 SYSTEMS STUDIED BY INS ................................................................................... 577 ........................................................................................... A4.1 REFERENCES 603 ................................................................................................................. INDEX 627
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discipline Physik
format Book
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id DE-604.BV021768282
illustrated Illustrated
indexdate 2024-12-23T19:31:26Z
institution BVB
isbn 9812560130
language English
oai_aleph_id oai:aleph.bib-bvb.de:BVB01-014981240
oclc_num 493447704
open_access_boolean
owner DE-384
owner_facet DE-384
physical XXVI, 642 S. graph. Darst.
publishDate 2005
publishDateSearch 2005
publishDateSort 2005
publisher World Scientific
record_format marc
series Series on neutron techniques and applications
series2 Series on neutron techniques and applications
spellingShingle Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis
Series on neutron techniques and applications
Neutrons - Diffusion ram
Spectres de vibration ram
Schwingungsspektroskopie (DE-588)4128960-2 gnd
Inelastische Neutronenstreuung (DE-588)4161634-0 gnd
subject_GND (DE-588)4128960-2
(DE-588)4161634-0
title Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis
title_auth Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis
title_exact_search Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis
title_full Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis PCH MItchell ...
title_fullStr Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis PCH MItchell ...
title_full_unstemmed Vibrational spectroscopy with neutrons with applications in chemistry, biology, materials science and catalysis PCH MItchell ...
title_short Vibrational spectroscopy with neutrons
title_sort vibrational spectroscopy with neutrons with applications in chemistry biology materials science and catalysis
title_sub with applications in chemistry, biology, materials science and catalysis
topic Neutrons - Diffusion ram
Spectres de vibration ram
Schwingungsspektroskopie (DE-588)4128960-2 gnd
Inelastische Neutronenstreuung (DE-588)4161634-0 gnd
topic_facet Neutrons - Diffusion
Spectres de vibration
Schwingungsspektroskopie
Inelastische Neutronenstreuung
url http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=014981240&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
volume_link (DE-604)BV011530037
work_keys_str_mv AT mitchellphilipch vibrationalspectroscopywithneutronswithapplicationsinchemistrybiologymaterialsscienceandcatalysis

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