The ionization potentials of ammonia and AMMONIA-D3 (cas 13550-49-7). Measured by photoelectron spectroscopy, and an indo calculation of these values
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Add time:08/15/2019 Source:sciencedirect.com
New high resolution photoelectron spectra of ammonia and ammonia-d3 are reported. The spectra of both compounds show two ionization processes corresponding to ionization from the 3a and 1e molecular orbitals. The first band in the photoelectron spectrum of each compound shows a well-resolved vibrational progression which is assigned to v2, the totally symmetric out-of-plane bending mode.Calculations of the ionization potentials have been carried out using the CNDO/2 and INDO molecular orbital methods. The INDO method gave better results than the CNDO/2 calculation but both sets of values were higher than the experimental ones.
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