✍ Scribed by C. Fridh; L. Åsbrink; E. Lindholm
No coin nor oath required. For personal study only.
It is possible to attain improved agreement between photoelectron-spectroscopic ionization potentials and theoretical orbitat energies simultaneously for all electrons of Some hydrocvbons by a suitable parametrization of INDO in its modified form, MINDO. The changed parameters concern mainly the resonance integrals Hpv for which the separate cases of interaction arc treated separately. The new procedure gives orbital energies in acceptable agreement with the photoelectron spectra of benzene, methane, cthane, and ethytene. As the procedure might be useful for photoelection-spectroscopic studies of hydrocarbons it will be referred to as SPINDO (Spectroscopic-Potentialsadjusted-INDO).
📜 SIMILAR VOLUMES
The n-ionization energies['] of alkyl-substituted triketones, as determined by photoelectron spectroscopy, can also be discussed on the basis of the calculated geometry of dimethyltriketone.