Electron diffraction analysis of XY2 and XY3 molecules with large amplitude motion: Part I. Dynamical model and molecular scattering function

摘要: Abstract A simplified consideration of curvilinear effects in diffraction analysis nonrigid molecules with one large amplitude coordinate is presented. It shown that energy barrier estimates practice do not suffer from neglect the distribution function. However, situation so favorable for positions and shapes potential function extrema regions. The effect motion upon intensity XY 2 molecule considered standpoint theory developed by Hougen, Bunker Johns which allows displacements bending considers both contributions to kinetic parts vibration-rotation Hamiltonian. This Hamiltonian used derive explicit expression sM(s) terms molecular modified use four-atomic taken literature applied formulate a similar treatment 3 exhibiting inversion motion. demonstrated provides straightforward basis an accurate relation scattering meets need refinement procedures systems.