Core ionization of nitrosobenzene-dimer compounds: phenazon-di-N-oxide
Abstract The C 1s, N 1s and O 1s XPS spectra of soli d phenazon-di-N-oxide (PADNO) are presented in order to further elucidate the effects of intermolecular interactions in molecular solids on the dynamics of the core-ionization process. PADNO can be considered a model compound for an intramolecular cis nitrosobenzene dimer. The observed strong N 1s and O 1s shake-up intensity attenuations in going from the nitrosobenzene monomer to PADNO are discussed in detail based on the results of CNDO/S CI equivalent core calculations. The theoretical core-hole spectral functions are in excellent agreement with experiment. It is shown that the calculated shake-up intensities are strongly on electron correlation.
X-ray photoemission study of satellite structure accompanying core ionization from coordinated nitrogen
Abstract We compare the core ionization of free and adsorbed N 2 to N 2 bound head-on (with a linear N 2 —metal bond) to a metal atom in a mononuclear organometallic compound, namely h 5 -dicarbonyl-cyclopentadienyl-dinitrogen-manganese(1). A comprehensive assignment is given for the full spectrum including main lines and satellite lines on the basis of numerical calculations. The conclusions are compared to those earlier derived for carbon-monoxide complexes and adsorbates. The importance of doubly excited configurations for a correct description of satellite excitation energies is described.
Fragment Rotational State Distributions From The Dissociation Of NeIBr: Experimental And Theoretical Results
The IBr fragment rotational state distributions that result when the NeIBr van der Waals molecule undergoes vibrational predissociation have been measured in a pump–probe laser‐induced fluorescence experiment. Independent of initial vibrational state and the number of quanta of vibrational energy lost from the I–Br coordinate, the rotational distributions extend over the full range of energetically accessible states. From the observation of energetic constraints on the rotational distribution, the dissociation energy (D0) is calculated to be 65.5±1.2 cm−1 for the A electronic state, v=16. For the X electronic state, v=0, D0=71.8±1.2 cm−1. Quantum mechanical bound state calculations carried out on a model A electronic state potential energy surface are in quantitative agreement with this result. The rotational distributions are broader than that predicted by either a Franck–Condon or classical impulsive model for the dissociation. The distributions are qualitatively in accord with classical trajectory calc...