Synopsis
1 Calculating Slow Motional Magnetic Resonance Spectra: A User's Guide.- 1. Introduction.- 2. General Theoretical Considerations.- 2.1. Terms Included in the Liouville and Diffusion Superoperators.- 2.2. Definitions of Coordinate Systems.- 2.3. Basis Vectors and Scalar Product in Operator Space.- 2.4. Construction of the Spin Hamiltonian.- 2.5. Matrix Elements of the Liouville Superoperator.- 2.6. Construction and Matrix Elements of the Diffusion Super-operator.- 2.7. Components of the Starting Vector.- 2.8. The High-Field Approximation.- 3. Magnetic Resonance Line Shapes and the Complex Symmetric Lanczos Algorithm.- 3.1. The Real Symmetric Lanczos Algorithm.- 3.2. The Complex Symmetric Lanczos Algorithm.- 3.3. The Real Symmetric Conjugate Gradients Algorithm.- 3.4. The Complex Symmetric Conjugate Gradients Algorithm.- 3.5. The Continued-Fraction Representation of the Spectral Function.- 3.6. Convergence of the Sequence of Approximate Spectral Functions.- 4. Computational Considerations.- 4.1. Naming Conventions for Files.- 4.2. Array Dimensions and Common Blocks.- 4.3. The Parameter Input Program: LBLL.- 4.4. Spectral Calculations: EPRLL and EPRCGL.- 4.5. Calculation of the Spectral Function: TDLL.- 4.6. "Field Sweep" Conjugate-Gradients Calculations: EPRBL and TNLL.- 4.7. Auxiliary Programs: D200, STVT, MATLST, and VECLST.- 4.8. Porting Programs to Other Machines.- 5. Example Calculations.- 5.1. Model Calculations and General Strategy.- 5.2. Examples from the Literature.- Appendix: Parameters for Example Calculations.- References.- 2 Inhomogeneously Broadened Spin-Label Spectra.- 1. Introduction.- 2. Experimental Determination of Hyperfine Coupling Constants.- 2.1. NMR and ENDOR.- 2.2. ESR Simulation.- 2.3. Solvent Dependence of Hyperfine Coupling Constants.- 3. Gaussian Contributions to Spin-Label Line Shapes.- Example 1.- 4. The Voight Approximation and a One-Parameter Description of Line Shapes.- Example 2.- 5. Line-Shape Comparisons.- 5.1. Unresolved Hyperfine Multiplets.- 5.2. A Universal Nitroxide.- 5.3. Gaussian-Lorentzian Sum Approximations.- 6. Correcting the Linewidth of an Inhomogeneously Broadened Line.- 6.1. Known Hyperfine Coupling Constants.- Example 3. Solvent Dependence of ?HppG.- Example 4. Dependence of ?HppGon Spin-Label Alignment in an Ordered Fluid.- 6.2. Unknown Hyperfine Coupling Constants.- Example 5.- 6.3. Additional Broadening Method.- 7. The Relationship of Linewidth Ratios to Measured Line-Height Ratios.- 7.1. Rotational Correlation Times.- Example 6.- 7.2. Linewidth Ratios Over a Broader Range.- Example 7. Measuring Oxygen Concentrations Using Unresolved Spin-Label Spectra.- 8. Accurate Estimate of Relative Doubly-Integrated Spectral Intensities.- Example 8. A Hypothetical Spin-Label Partitioning Experiment.- 9. Determining Spin-Exchange Frequencies of Spin Labels in Liquids of Low Viscosity.- 10. Deuterated Spin Labels.- 10.1. Gaussian Linewidth of Deuterated Spin Labels.- 10.2. Proton Contamination of a Deuterated Spin Label.- Example 9.- Example 10.- 11. Conclusions.- References.- 3 Saturation Transfer Spectroscopy of Spin Labels: Techniques and Interpretation of Spectra.- 1. Introduction.- 2. Basic Principles of Saturation Transfer ESR.- 2.1. The Spin Hamiltonian.- 2.2. ESR Spectra of Immobilized Spin Labels.- 2.3. The Bloch Equations.- 2.4. Qualitative Explanation of ST-ESR.- 2.5. Spectral Displays of ST-ESR.- 2.6. Analysis of ST-ESR Spectra.- 3. Measurements of Saturation Transfer ESR Spectra.- 3.1. The Resonant Cavity.- 3.2. Effect of Sample on Cavity Properties.- 3.3. Phase-Sensitive Detection.- 3.4. Calibration Procedures.- 3.5. Standard Conditions for ST-ESR Spectroscopy.- 4. Analysis of Saturation Transfer ESR Spectra.- 4.1. Isotropic Motion.- 4.2. Anisotropic Motion.- 5. Future Developments.- References.- 4 Nitrogen-15 and Deuterium Substituted Spin Labels for Studies of Very Slow Rotational Motion.- 1. Introduction.- 2. Overview of Rotational Diffusion Models.- 2.1. Definition of R
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