✍ Scribed by Åse Støg»rd
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Ab initio calculations are presented for the mo?ecules ClCN and ONCI with optimization of all geometric parameters. Calculated equilibrium geometries for CICN are in good agreement with microwave data; however, the calculated N-Cl distance in ONCL is about 0.1 A shorter than obtained by electron diffraction. Orbittl energies are calculated by means of Koopmans' theorem and also by ASCF calculations. The importance of relaxation energy is shown by comparing the calculated orbital energies with experimental data from photoelectron spectra of the valence levels.
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The emission spectrum of IrN was recorded in the near infrared using a Fourier transform spectrometer. The IrN molecules were excited in an Ir hollow cathode lamp operated with a mixture of Ne and a trace of N 2 . Numerous IrN bands observed in the 7500 -9200 cm Ϫ1 region were assigned to a new a 3
An ab initio calculation of the ESR.proton coupling constants in the benzyl radical is reported. The results compare reasonably well with experLrnent aa~d are similar to those obtained from semi-empirical rr electron calculations.
Ab initio calculations performed on three anions, substituted by strong electron withdrawing groups CF,SO,, brought useful information on the anion geometries and stabilities as well as on the charge delocalization. Thus the carbanion exhibits a planar optimized geometry while, according to HOMO val