UNEX capabilities

• Molecular structure research.
• Investigation of molecular structure by means of GED method.
• Investigation of molecular geometry using rotational constants.
• Investigation of molecular structure using GED data and rotation constants simultaneously.
• Gas electron diffraction.
• Static model of gas electron diffraction.
• Dynamic model of gas electron diffraction. Parametric form of potential function. Support for geometry, amplitudes and corrections relexation.
• Modelling of any mixtures of molecules with static and dynamic GED models. It is possible to model both mixtures of molecules with identical and different topology.
• Defining of molecular geometry by means of z-matrix. The usage of internal geometrical parameters and cartesian coordinates as parameters is possible.
• Support for dummy atoms. With dummy atoms and the approach of z-matrices it is very simple to set any symmetry for a molecule.
• Automatic division of mean square amplitudes into the groups.
• Smoothing of model-dependent background by cubic splines or polynoms.
• Smoothing of model-dependent background using sector function.
• Automatic calculation of GED g-functions and atomic scattering.
• Unlimited number of points on an GED intensity curve. The non-equal steps on intensity curve is allowable. Unlimited number of nozzle-to-plate distances. Unlimited number of intensity curves from each nozzle-to-plate distance.
• Initial processing of GED experimental material.
• Work with image files. Support for uncompressed TIFF 8/16 bit file types.
• Obtainig GED intensity curves from diffraction pattern images.
• Work with GED standards: estimation of an electron wavelengths and sector function. Support for benzene and CCl4 as a standards.
• Calibration of scanners. The possibility to calibrate “on the fly”.
• Methods for the scanning quality control.
• Thermodynamics.
• Statistical thermodynamics. Model of ideal gas, rigid rotor-harmonic oscillator, uncoupled motions.
• Reverse problems.
• Powerful methods of minimization and functional minima finding criteria. It is possible to do a robust-minimization with iteratively reweighted experimental data.
• Variation of independent internal geometrical parameters, cartesian coordinates, dependent r_a distances, mean square amplitudes, GED scale factors, concentrations of molecules, parameters of a potential function. Variation by groups.
• Automatic calculation of errors for dependent parameters.
• Searching of the global minimum by grid scanning of functional values, by Monte-Carlo method (randomization). Multidimensional scanning on any parameters is possible. The number of dimensions is unlimited, the number of points per parameter is unlimited. Scanning by groups.
• Effectiveness.
• Flexible and convenient input format.
• Efficient usage of the SMP (multiprocessor/milticore) systems.
• Versions of program for OS/2 Warp, eComStation, FreeBSD, Linux, Windows.