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Manuscript Title: Program for optimal computation of EPR spin-Hamiltonian parameters
for ions in tetragonal symmetry. | ||

Authors: A.S. Stefanescu | ||

Program title: EPR SPIN HAMILTONIAN PARAMETERS | ||

Catalogue identifier: ACKI_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 11(1976)257 | ||

Programming language: Fortran. | ||

Computer: IBM 360/168. | ||

Operating system: OS. | ||

RAM: 14K words | ||

Word size: 32 | ||

Keywords: Solid state physics, Epr spin hamiltonian Parameters, Tetragonal environment, Least squares fit, Field magnetic, Paramagnetic ion, Fourth order Perturbation, Experiment. | ||

Classification: 7.4. | ||

Nature of problem:The program computes the EPR spin-hamiltonian parameters for the paramagnetic ions in a tetragonal environment and an external magnetic field H. Its purpose is to optimize the computation of these spin- hamiltonian parameters with respect to the experimental errors. It can be used also for paramagnetic ions in cubic environment or in the absence of any of the parameters, D,A,B,a,F. | ||

Solution method:Performing a fourth-order perturbation expansion for the above spin- hamiltonian in the cases when the applied magnetic field is parallel and perpendicular, respectively, with respect to the axis of highest symmetry, one obtains a set of nonlinear equations for the spin- hamiltonian parameters. In the case when the number of available equations is greater than the number of parameters, a least squares minimization by an iterative procedure is carried out. The external magnetic field H was assumed to be sufficiently large to to make the electronic Zeeman term dominant with respect to any other terms in the hamiltonian. | ||

Restrictions:The expressions used for the transition fields are valid only for hamiltonians with tetragonal or cubic symmetry and for a dominant Zeeman term. The nuclear and the quadrupole terms are neglected. | ||

Running time:The time required for the test run of Mn**2+ in NH4Cl is 7.55 s on a IBM 370/168 computer, of which 6.72 s are needed for compiling. |

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