Foreword -- Contents -- Acknowledgements -- Abbreviations, Acronyms and Computer Programs -- Glossary of Symbols -- 1 Introduction -- 1.1 Historical development of neutron scattering and key concepts -- 1.2 Inelastic neutron scattering (INS)-a spectroscopic technique -- 1.3 INS spectra -- 1.4 Information content of an INS spectrum -- 1.5 When to use neutrons -- 1.6 A note on units, symbols and chemical names -- 1.6.1 Spectrometers-accuracy and precision of reported results -- 1.7 References -- 2 The Theory of Inelastic Neutron Scattering Spectroscopy -- 2.1 The atomic cross sections -- 2.1.1 The coherent and incoherent scattering strengths -- 2.1.2 Spin incoherence -- 2.1.3 The incoherent approximation -- 2.1.4 Comparison with photon scattering cross sections -- 2.2 Some practical consequences -- 2.2.1 Effects of deuteration -- 2.3 Energy and momentum transfer -- 2.3.1 Worked examples-calculating momentum transfer -- 2.4 Thermal ellipsoids -- 2.5 The theoretical framework of neutron scattering -- 2.5.1 The scattering law -- 2.5.2 Powder averaging -- 2.5.3 Worked example-hydrogendifluoride (bifluoride) ion [HF2] -- 2.6 Band shaping processes in neutron spectroscopy -- 2.6.1 Vibrational dispersion -- 2.6.2 Density of vibrational states -- 2.6.3 Phonon wings -- 2.6.4 Worked example-phonon wings of the bifluoride ion -- 2.6.5 Molecular recoil -- 2.7 Conclusion -- 2.8 References -- 3 Instrumentation and Experimental Methods -- 3.1 Neutron sources -- 3.1.1 Reactor sources -- 3.1.2 Spallation sources -- 3.1.3 Which to use-reactor or spallation source? -- 3.2 Neutron transport -- 3.2.1 Neutron beam-tubes -- 3.2.2 Neutron guides -- 3.3 Neutron detection and instrument shielding -- 3.3.1 Detection -- 3.3.2 Instrumental shielding -- 3.4 Neutron spectrometers -- 3.4.1 Triple axis spectrometers -- 3.4.2 Indirect geometry instruments.

3.4.3 Direct geometry instruments -- 3.4.4 Choosing the optimal technique -- 3.5 Sample handling -- 3.5.1 Sample quantity and multiple scattering -- 3.5.2 Cryogenics -- 3.5.3 Conventional samples -- 3.5.4 Temperature, pressure and magnetic field -- 3.5.5 Catalysts and in situ experiments -- 3.5.6 Safety -- 3.6 References -- 4 Interpretation and Analysis of Spectra using Molecular Modelling -- 4.1 Modelling-the classical and ab initio approaches -- 4.1.1 The Born-Oppenheimer approximation -- 4.2 Normal mode analysis of molecular vibrations -- 4.2.1 Vibrations in molecules -- 4.2.2 Calculation of vibrational frequencies and displacements -- 4.2.3 The quantum problem -- 4.2.4 The energy levels of the harmonic oscillator -- 4.2.5 Worked example-vibrational frequencies of the bifluoride ion -- 4.2.6 Comparison with experiment-sodium bifluoride -- 4.2.7 A molecular modelling example-adamantane -- 4.3 The vibrational problem in the solid state -- 4.3.1 The solid state-crystals -- 4.3.2 Vibrations in one-dimensional crystal-one atom per unit cell -- 4.3.3 Vibrations in one-dimensional crystal-two atoms per unit cell -- 4.3.4 The three-dimensional crystal -- 4.3.5 Example of a simple system-lithium hydride -- 4.3.6 Calculation of the scattering law -- 4.3.7 The-k-space grid-computational and instrumental aspects -- 4.3.8 Comparison with experiment-sodium bifluoride -- 4.4 Calculations that avoid solving the dynamical matrix -- 4.4.1 Molecular dynamics -- 4.4.2 The velocity autocorrelation function -- 4.4.3 Computational considerations -- 4.5 Ab initio methods -- 4.5.1 Hartree-Fock method -- 4.5.2 Density functional theory -- 4.6 Use of force fields derived from classical mechanics -- 4.7 The ACLIMAX program -- 4.8 Conclusion -- 4.9 References -- 5 Analysis of INS spectra -- 5.1 General considerations-model compounds and the INS database.

5.2 Ammonium bromide -- 5.2.1 Observed INS spectrum of ammonium bromide -- 5.2.2 Molecular recoil -- 5.3 Benzene -- 5.3.1 The internal modes -- 5.3.2 Impact of the external modes -- 5.4 Molecular systems using a direct geometry spectrometer -- 5.4.1 A special case-liquid helium -- 5.4.2 Rubidium hexahydridoplatinate(IV) -- 5.4.3 Phonon wings -- 5.4.4 Low momentum transfer spectra -- 5.5 Conclusion -- 5.6 References -- 6 Dihydrogen and Hydrides -- 6.1 The rotational motion of diatomic molecules -- 6.1.1 The rotational spectroscopy of dihydrogen -- 6.1.2 Ortho-and para-hydrogen -- 6.1.3 The angular probability density function, P( , ) -- 6.1.4 The scattering law for dihydrogen rotations -- 6.1.5 An outline of the INS spectrum of dihydrogen -- 6.1.6 Experimental considerations-the conversion to para-hydrogen -- 6.2 The INS spectrum of dihydrogen in an anisotropic potential -- 6.2.1 Planar rotor in an attractive field-the 2-D type -- 6.2.2 Upright rotor in an attractive field-the 1-D type -- 6.2.3 Experimental consequences -- 6.3 Dihydrogen on graphite and carbons -- 6.3.1 Graphite and other carbons and carbon nanostructures -- 6.3.2 Alkali metal intercalated graphite -- 6.3.3 C60 -- 6.4 Dihydrogen in microporous oxides including zeolites -- 6.4.1 Dihydrogen in a cobalt aluminophosphate -- 6.4.2 Dihydrogen in zeolites -- 6.4.3 Dihydrogen in Vycor, nickel(II) phosphate and a zinc complex -- 6.5 Dihydrogen complexes -- 6.6 Hydrogen in metals -- 6.6.1 The spectral characteristics -- 6.6.2 Hydrogen trapping -- 6.6.3 The hydrogen vibrational potential -- 6.7 Metal hydrides -- 6.7.1 Alkali metal hydrides -- 6.7.2 Ternary metal hydrides -- 6.8 References -- Surface Chemistry and Catalysis -- 7.1 Vibrations of atoms in surfaces and adsorbed species -- 7.2 Experimental methods -- 7.3 INS studies of metal catalysts.

7.3.1 Metal-hydrogen vibrations and surface vibrational states -- 7.3.2 Hydrocarbons on metal catalysts and reference hydrocarbons -- 7.3.3 Acetonitrile, CH3CN-binding and hydrogenation -- 7.4 Oxides and oxide-supported catalysts -- 7.4.1 Molybdenum(VI) oxide on alumina-chemisorbed water -- 7.4.2 Selective oxidation of propene-the allyl radical -- 7.4.3 Copper zinc oxide catalysts-methanol synthesis -- 7.4.4 Gold on titanium dioxide-the hydrogen-oxygen reaction -- 7.5 Zeolites -- 7.5.1 Sodium, ammonium and protonated zeolite Y -- 7.5.2 Ammonium and protonated zeolite rho -- 7.5.3 Hydrated H-mordenite and ZSM-5 -- 7.5.4 Molecules in zeolites -- 7.6 Metal sulfide catalysts -- 7.6.1 S-H vibrational modes -- 7.6.2 Metal-hydrogen vibrational modes -- 7.6.3 Lattice vibrations and hydrogen riding modes -- 7.6.4 Computed INS spectra -- 7.6.5 Adsorbed dihydrogen -- 7.6.6 Thiophene and related compounds -- 7.7 Conclusion -- 7.8 References -- 8 Organic and Organometallic Compounds -- 8.1 Analysis of the INS spectra of organic compounds -- 8.1.1 Group frequencies -- 8.1.2 The Wilson GF method -- 8.1.3 Ab initio methods -- 8.2 Alkanes and cycloalkanes -- 8.3 Alkenes and alkynes -- 8.4 Aromatic and heteroaromatic compounds -- 8.5 Oxygen containing compounds -- 8.6 Nitrogen containing compounds -- 8.7 Organometallic compounds -- 8.8 References -- 9 Hydrogen Bonding -- 9.1 Spectroscople consequences of hydrogen bonding -- 9.1.1 General considerations -- 9.1.2 Symmetric hydrogen bonds -- 9.2 Water -- 9.2.1 Isolated water molecules in mineral lattices -- 9.2.2 The protonated species of water -- 9.2.3 Water-water solids-the ices -- 9.2.4 Water at biological interfaces -- 9.3 Proton transfer -- 9.3.1 The dicarboxylate model systems -- 9.3.2 Proton conducting materials -- 9.4 Unusual protonic species -- 9.4.1 The isotropic proton -- 9.4.2 The free proton.

9.5 Conclusion -- 9.6 References -- 10 Soft Condensed Matter- Polymers and Biomaterials -- 10.1 Crystalline polymers -- 10.1.1 Polyethylene and the n-alkanes -- 10.1.2 The n-alkanes -- 10.1.3 Polypropylene -- 10.1.4 Nylon-6 -- 10.1.5 Conducting polymers -- 10.2 Amorphous polymers -- 10.2.1 Polydimethylsiloxane -- 10.2.2 Advanced composites -- 10.3 Biological systems -- 10.3.1 Model peptides -- 10.3.2 Nucleic acids, nucleic acid bases, nucleotides and nucleosides -- 10.3.3 Amino acids and proteins -- 10.3.4 Phosphate biominerals -- 10.4 Conclusions -- 10.5 References -- 11 Non-hydrogenous Materials and Carbon -- 11.1 Analysis of spectra -- 11.1.1 Chlorine -- 11.1.2 Minerals -- 11.2 Carbon -- 11.2.1 Diamond -- 11.2.2 Graphite -- 11.2.3 C60 and the fullerenes -- 11.2.4 Amorphous hydrogenated carbon -- 11.2.5 Industrial carbons -- 11.2.6 Transition metal carbonyls and carbonyl hydrides -- 11.3 Conclusions -- 11.4 References -- 12 Vibrational Spectroscopy with Neutrons- the Future -- 12.1 References -- Appendix 1 Neutron Cross Sections of the Elements -- A1.1 References -- Appendix 2 Inelastic Neutron Scattering Theory -- A2.1 The neutron Schrödinger equation -- A2.2 Scattering theory -- A2.2.1 The transition rate-Fermi's Golden Rule -- A2.2.2 The form of the scattering potential -- A2.2.3 The scattering law -- A2.3 Scattering from vibrating molecules -- A2.4 Debye-Waller factor -- A2.5 Powder averaging -- A2.6 References -- Appendix 3 The Resolution Function of Crystal Analyser Spectrometers -- A3.1 The resolution function -- A3.1.1 The time dependent term -- A3.1.2 The incident flight path dependent term -- A3.1.3 The final energy dependent term -- A3.1.4 The final flight path dependent term -- A3.1.5 The resolution function -- A3.2 Design elements -- A3.2.1 Time focusing -- A3.2.2 The Marx principle -- A3.3 References.

Appendix 4 Systems Studied by INS.