Automation of Data Reduction for Electron Diffraction Patterns: Application to Molecules with Large Amplitude Motion |
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ACAC acetone acetylacetone Atom form Factors atom pairs atom positions attaching the methyl background barrier heights bond length C-C bond attaching C-Cl C-I distance cal/mole 30 CF3 group CF3CF2I CF3I CF3NO Chem compounds Cornell University data reduction DEC PDP-9 determined difference curves electron diffraction enol estimated experimental qM(q factors fluorine function G curve hexafluoroacetone HFACT Hilderbrandt HVS plates ibid intensity data investigation large amplitude motions least squares analysis least squares calculation least squares fitting mean square amplitudes methyl group molecular geometry molecules MVL plate nozzle obtained optical density perfluoroethyl iodide perfluoroisopropyl iodide Phys planar plotted in Fig potential energy surface procedure proton q values R. A. Bonham radial distribution curve Relative Intensity ring root mean square S. H. Bauer sample sM(s staggered conformation Structural Parameters tanha tape tautomer theoretical torsional angle transmittance trifluoroacetone trifluoroacetylacetone trifluoromethyl iodide trifluoronitromethane V₂