Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] abvg_v1_0.gz(10 Kbytes) | ||
---|---|---|

Manuscript Title: Simulation of EPR-spectra of randomly oriented samples. See erratum
Comp. Phys. Commun. 28(1982)217. | ||

Authors: C. Daul, C.W. Schlapfer, B. Mohos, J. Ammeter, E. Gamp | ||

Program title: POWDER | ||

Catalogue identifier: ABVG_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 21(1981)385 | ||

Programming language: Fortran. | ||

Computer: CDC 6000. | ||

Operating system: SCOPE 3.4. | ||

RAM: 130K words | ||

Word size: 8 | ||

Peripherals: disc, graph plotter. | ||

Keywords: Crystallography, Anisotropic g-tensor, Anisotropic hyperfine Tensor, Anisotropic Perturbation calculation, Numerical integration And differentiation, Noise filter, Epr. | ||

Classification: 8. | ||

Nature of problem:The EPR spectra of polycrystalline paramagnetic samples exhibits often complex features due to hyperfine and/or dipole-dipole and/or quadrupole interaction of the electronic and nuclear spins. This program calculates the first derivative of the EPR absorption spectrum of randomly oriented samples using the following approximations: i) the eigenvalues of the spin Hamiltonian are given by second order perturbation theory; ii) theintensities of the EPR transitions are determined by Zeeman interaction only; iii) the paramagnetic species are uniformly or randomly distributed in space. iv) 'allowed' transactions are calculated only. | ||

Solution method:The single crystal spectra for particular orientations are calculated. They are summed over all spacial orientations (Simpson rule) and convoluted with a line shape function giving the absorption line. A subsequent numerical derivation yields the 1st derivative spectrum and reduces the random derivations due to the limited number of orientations. | ||

Restrictions:In the present version, the stick spectrum is convoluted with a line- shape function after the summation over all orientations has been carried out. This implies that only line widths independent upon orientation and mI can be treated. Furthermore, since a perturbation calculation is used, it is required that Eta(Zeeman) > Eta(hyperfine), Eta(Zeeman) > Eta(dipole-dipole) and that Eta(hyperfine) > Eta(quadrupole). | ||

Running time:Ranges between 10 s and 10 min on the CDC 6000. |

Disclaimer | ScienceDirect | CPC Journal | CPC | QUB |