Computational And Instrumental Methods in Epr

by Bender, Christopher J.; Berliner, Lawrence J.

• ISBN13: 9780387331454
• ISBN10: 038733145X
• Edition: 1st
• Format: Hardcover
• Copyright: 2006-10-19
• Publisher: Springer Verlag

Summary

The foundation for understanding the function and dynamics of biological systems is not only knowledge of their structure, but the new methodologies and applications used to determine that structure. Electron magnetic resonance has been greatly facilitated by the introduction of advances in instrumentation and better computational tools, such as the increasingly widespread use of the density matrix formalism. Computational and Instrumental Methods in EPR is devoted to both instrumentation and computation aspects of EPR, while addressing applications such as spin relaxation time measurements, the measurement of hyperfine interaction parameters, and the recovery of Mn(II) spin Hamiltonian parameters via spectral simulation.

Table of Contents

Chapter 1 Microwave Amplitude Modulation Technique to Measure Spin–Lattice (T1) and Spin–Spin (T2) Relaxation Times
S. Misra
1. Introduction	1	(2)
2. Description of the Microwave Amplitude Modulation Technique	3	(4)
3. Calculation of the Modulation Signal by Solving Bloch's Equations in the Presence of Amplitude Modulation	7	(5)
4. Matrix Technique to Solve Bloch's Equation in a Rotating Frame Using Fourier-Series Expansion	12	(3)
5. Outline of a Least-Squares Fitting Procedure to Evaluate T1 and T2 from Pickup and CW-EPR Resonator Signals Recorded as Functions of Ω	15	(1)
6. Illustrative Examples	16	(3)
7. Concluding Remarks	19	(1)
8. Appendices	20	(11)
Chapter 2 Improvement in the Measurement of Spin–Lattice Relaxation Time in Electron Paramagnetic Resonance
Robert Lopez — translated by Sushil K. Misra
1. Introduction	31	(1)
2. Relaxation Times via General Solution of Bloch's Equations	32	(7)
3. The Solution of Bloch's Equations Using the Laplace Transform	39	(14)
4. Amplitude Modulation of the Incident Microwave Field as an Alternative Means of Determining T1: Measurement of Ultrafast Relaxation Times	53	(25)
5. Conclusions	78	(5)
Chapter 3 Quantitative Measurement of Magnetic Hyperfine Parameters and the Physical Organic Chemistry of Supramolecular Systems
Christopher J. Bender
1. Introduction	83	(3)
2. Spectroscopy in Correlated Chemical Dynamics	86	(5)
3. The Spin Hamiltonian	91	(10)
4. Advanced EMR: ENDOR vs. ESEEM	101	(9)
5. Zeeman Dependence of Hyperfine Spectra	110	(11)
6. A Graphical Approach to Hyperfine Spectra Analysis	121	(9)
7. Application of the Analytical Method	130	(2)
8. Conclusion	132	(11)
Chapter 4 New Methods of Simulation of Mn(II) EPR Spectra: Single Crystals, Polycrystalline and Amorphous (Biological) Materials
Sushil K. Misra
1. Introduction	143	(3)
2. Single-Crystal and Polycrystalline Mn(II) Spectra	146	(8)
3. Simulation of Powder Spectrum on a Computer Using Matrix Diagonalization	154	(7)
4. Computer Simulation of Mn(II) EPR Spectra in Amorphous Materials	161	(2)
5. Computer-Simulated Spectra and Comparison with Experiment	163	(9)
6. Estimation of Spin-Hamiltonian Parameters and Linewidth from a Powder Spectrum and Calculation of First and Second Derivatives of the X2-Function	172	(3)
7. Concluding Remarks	175	(4)
Chapter 5 Density Matrix Formalism of Angular Momentum in Multi-Quantum Magnetic Resonance
H. Watari and Y. Shimoyama
1. Introduction	179	(1)
2. Projection of Angular Momentum on Basis Sets	180	(2)
3. Derivation of the Density Matrix	182	(1)
4. The Exponential Form of the Angular Momentum	183	(1)
5. Angular Momentum in Cartesian Coordinates	184	(1)
6. Intrinsic Density Matrix of Angular Momentum	185	(3)
7. Commutation Relations of the Angular Momenta	188	(1)
8. Angular Momentum under the Hamiltonian	188	(2)
9. Successive Transformations	190	(1)
10. Discussion	191