Visual EPR, Visual ENDOR
Visual EPR, Visual ENDORElectron Paramagnetic resonance (EPR), Electron Spin Resonance (ESR), Electron Nuclear Double Resonance (ENDOR)
Everyday programs for students and research workers in physics, chemistry and biology.
Programs, their destination and possiblities
How to use Visual EPR programs for the treatment of crystal spectra
Examples of input and output files
Frequently Asked Questions
Treatment and simulation of powder EPR spectra
Details of the programs
Visual ENDOR programs
"Light" versions for a download
Contact address
About author
Some of publications of V.Grachev
VIEW_SPC - shows experimental spectra
(binary or ASCII formats) and carry out preliminary treatment of them: zoom, comparing,
filtering, smoothing, Fourier transformation, peak-peaking, estimation of effective
g-factor value of any line (or in the case of ENDOR spectrum - Larmor frequency).
ENERGY - calculates dependencies of energy
levels on magnetic field and spectrum shape of Electron Paramagnetic Resonance (EPR) for
any azimutal or polar angles and any parameter of Spin-Hamiltonian.
FIELDS - calculates the angular
dependencies of resonance magnetic fields and intensities of EPR lines for the rotation of
magnetic field in any plane and road map.
PARAMS - permits to obtain parameters of
Spin-Hamiltonian by fitting of calculated and experimental angular dependencies of EPR
spectra.
FINTGRAF- visualisates experimental or
calculated angular dependencies of resonance magnetic fields and convert into
special symbols the information about line intensity and width. It permits also to extract
the points, what you need, from array of experimental data and to prepare the data for
fitting with the help of PARAMS or ENDOR.
COSEUL - calculates the main values of
symmetric second rank tensor, the cosinuses of main axes and Euler angles of main
coordinate system relatively initial one.
POWDER - simulates EPR spectra of powder.
ENDOR - calculates spectra of Electron
Nuclear Double Resonance (ENDOR) and determinates parameters of electron-nuclear
interactions by fitting experimental data.
VE_HELP - program for walking about VISUAL EPR documentation.
There are also special entry programs (
FldEntry,
ParEntry,
EndEntry) which help to make ready necessary input data
with all conveniences.
Calculation programs operate with any Spin-Hamiltonian (this possibility is based
on our "know how" - a gauge of Spin-Hamiltonian, see V.G.Grachev, 1987 and V.G.Grachev,
1993).
They use the exact numerical diagonalization of the Spin-Hamiltonian matrix and have
not essential restrictions: the number of particles in the paramagnetic center
(electrons and nuclei) can be up to 6; total rank of Spin-Hamiltonian matrix
have to be less than 80. Point group symmetry, the number of parameters in the
Spin-Hamiltonian and values of these parameters are not restricted.
The programs permit simultaneously to carry out the calculations for several (up to 12)
equivalent centers, if their magnetic coordinate axes are connected with the initial
coordinate system by given Euler angles.
Special search algorithm is used to obtain resonance magnetic fields with desirable
accuracy in reasonable time (V.G.Grachev, Yu.G.Semenov,
1983).
All our programs draw calculated dependencies on the color screen and write them into output files. All management of program work can be carried out either by keys or with help of mouse. The programs have built-in "HELP"and context prompts.
Copyright © 1997 V.Grachev. All rights reserved.
Revised: September 17, 2002.