United Natural EXperiments (UNEX) 1.5.0 release

User's manual

Table of contents

1. Introduction.
2. Basic theses.
• The goals of program development.
• Current possibilities.
• Conditions of program usage.
• If you found error.
3. Working with program.
• Installation.
• Basics of usage.
• How to make the input file.
4. Philosophy of the base information entering.
• BASE field.
• Molecular information entering.
• Image files entering.
• Molecular geometry entering.
• Mean square amplitudes and vibrational corrections entering.
• The entering of a full information about GED terms of molecule.
• GED g-functions entering.
• The entering of the intensity and sM(s) curves.
• Potential functions entering.
• GED sector function entering.
• Scanner calibration curve entering.
• Molecular force fields entering.
5. The work with electron scattering intensity curves.
• Background line estimation.
• Background line estimation with correction by difference curve.
• Background line estimation using sector function.
• Averaging of different curves.
• Averaging of the intensity curves.
• Averaging of the experimental sM(s) curves.
• Calculation of the Fourier transforms of sM(s) curves.
6. Searching of the optimal solutions of reverse problems.
• Basics.
• Reverse problem in GED.
• Determination of the molecular geometry from rotational constants.
• Combined GED+MW reverse problem.
7. Initial processing of the GED experimental material.
• Scanning.
• Scanner calibration.
• Transformation of the diffraction patterns to intensity curves.
• Estimation of the electron wavelength and sector function.
8. Thermodynamics.
• Statistical thermodynamics.
9. Useful.
• Printing the different data.
• Additional work with images.
• Automatic dividing of the mean square amplitudes to groups.
• Other useful commands.
10. Examples of program usage.
11. Results of tests.
12. History of program changing.
13. Questions and answers.
14. References.