Abstract
A computer program has been developed for computing electron paramagnetic resonance (EPR) spectra from a spin Hamiltonian, ℋsp which is a linear combination of spin operators whose coefficients may be regarded as experimental parameters. The user supplies ℋsp, the spin number (orientation degeneracy) of each particle, and values of the parameters; output may be obtained in the form of the frequency spectrum for fixed applied magnetic-field strength, H0, or the magnetic-field spectrum for fixed radiation frequency, vmr. In addition to the line positions, the program computes first-order transition intensities in a radiation field H1 using eigenvectors generated by the calculation. Results have been obtained for (transition-metal) ions and free radicals in single crystals as a function of field orientation, and in powders and glasses (by summing over many orientations). The program can be adapted for calculation of NMR and NQR spectra of anisotropic systems, inclusion of line narrowing and broadening (relaxation) effects, and automatic adjustment of certain parameters to fit experimental spectra.
Sponsored by the Air Force Office of Scientific Research, Arlington, Virginia, under Grant AFOSR 974–66/67. Additional support was received from the Gulf Research & Development Company as part of the research program of the Multiple Fellowship on Petroleum.
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References
M. Kopp and J. H. Mackey, J. Computational Physics, 3, 539–543 (1969).
Leonard I. Schiff, Quantum Mechanics (McGraw-Hill Book Co., New York, 1955), Chapters VI and VIII.
P. L. Corio, Structure of High Resolution NMR Spectra, ( Academic Press, New York, 1966 ).
J. D. Swalen and H. M. Gladney, IBM J. Res. Dev. 8, 515 (1964).
A. Abragam and M. H. L. Pryce, Proc. Roy. Soc. (London) A205, 135, (1951); M. H. L. Pryce, Proc. Phys. Soc. 63, 25 (1950).
J. H. Wilkinson, The Algebraic Eigenvalue Problem (Oxford University Press, Clarendon, 1965 ).
J. Greenstadt, in: Mathematical Methods for Digital Computers, A. Ralston and H. S. Wilf, eds. ( John Wiley and Sons, New York, 1965 ), Chapter 7.
A. A. Bothner-By and T. Castellano, J. Chem. Phys. 41, 3863–69 (1964).
E. O. Schulz-du Bois, Bell Systems Tech. J. 38, 271–290 (1959).
D. G. Davis, Mellon Institute, unpublished data.
J. H. E. Griffiths, J. Owen, and I. M. Ward, Defects in Crystalline Solids, Reports of the Bristol Conference ( The Physical Society, London, 1955 ), p. 81.
M. C. M. O’Brien and M. H. L. Pryce, Defects in Crystalline Solids, Reports of the Bristol Conference (The Physical Society, London, 1955 ), p. 88.
M. C. M. O’Brien, Proc. Roy. Soc. (London), A23I, 404 (1955).
G. S. Smith and L. E. Alexander, Acta Cryst. 16, 462 (1963).
B. Bleaney, in: Hyperfine Interactions, A. J. Freeman and R. B. Frankel, eds. ( Academic Press, New York, 1967 ), Appendix I.
E. M. Roberts, W. S. Koski, and W. S. Caughey, J. Chem. Phys. 34, 591 (1961).
B. Bleaney, Phil. Mag. 42, 441 (1951).
L. J. Boucher, E. C. Tynan, and Teh Fu Yen, Paper No. 44 at the Pittsburgh Conference on Analytical Chemistry and Applied Spectroscopy, March 4, 1968.
P. H. Kasai and E. B. Whipple, Mol. Phys. 9, 497 (1965).
A. Horsfield, J. R. Morton, J. R. Rowlands, and D. H. Whiffen, Mol. Phys. 5, 241 (1962).
A. R. Edmonds, Angular Momentum in Quantum Mechanics, (Princeton University Press, 1957 ), Chapter 3.
G. F. Koster and H. Statz, Phys. Rev. 113, 445 (1959); Phys. Rev. 115, 1568 (1959); T. Ray, Proc. Roy. Soc. (London) A277, 76 (1964); W. Hauser in: Paramagnetic Resonance, Vol. 1, W. Low, ed., ( Academic Press, New York, 1963 ), p. 297.
M. S. Itzkowitz, J. Chem. Phys. 46, 3048 (1967).
A. G. Redfield, IBM J. Res. Dev. 1, 19 (1957); F. Bloch, Phys. Rev., 105, 1206 (1957); D. Kivelson, J. Chem. Phys., 33, 1094 (1960); J. H. Freed and G. K. Fraenkel, J. Chem. Phys., 39, 326 (1963).
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Mackey, J.H., Kopp, M., Tynan, E.C., Yen, T.F. (1969). Computer Synthesis of Electron Paramagnetic Resonance Spectra from a Parametric (Spin) Hamiltonian. In: Yen, T.F. (eds) Electron Spin Resonance of Metal Complexes. Springer, New York, NY. https://doi.org/10.1007/978-1-4684-8323-9_4
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DOI: https://doi.org/10.1007/978-1-4684-8323-9_4
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