PhotoelectronSpectroscopy.pptVIP

Photoelectron Spectroscopy;18;But things aren’t typically that simple!;Factors we have to consider for inorganic/organic molecules of the type involved in your research:;Data Analysis of Spectroscopic Results;Fitting Data using WinFP;Poisson distribution Analytical form appropriate to measurements that describe a probability distribution in terms of a variable x and a mean value of x. Appropriate for describing experiments in which the possible values of data are strictly bounded on one side but not on the other. Non-continuous; only defined at 0 and positive integral values of the variable x Guassian distribution more convenient to calculate that the Poisson distribution Continuous function defined at all values of x Limiting case for the Poisson distribution as the number of x variables becomes large Lorentzian distribution appropriate for describing data corresponding to resonant behavior (NMR, Mossbauer) Voigt Function: Combination of Lorentzian and Gaussian functions Used to describe Lorentzian data with Gaussian broadening. ;Modeling a potential energy surface with a symmetric Gaussian ;Modeling a potential energy surface with an asymmetric Gaussian ;How do we fit data in a chemically meaningful way?;LCAO Model: The energies of the atomic orbitals are the starting point for the energies of the molecular orbitals;What Influences MO Ionization Energies?;Some rough rules of thumb on the kinds of ionizations clearly observed for larger molecules;Decide how many valence ionizations should be clearly observed;Conclusions