COMBINED EXPERIMENTAL AND COMPUTATIONAL STUDY OF THE DOUBLE-IONIZATION OF ETHYLAMINE, PROPYLAMINE AND BUTYLAMINE TO TRIPLET ELECTRONIC STATES OF THEIR DICATIONS

Vertical double-ionization energies of ethylamine, propylamine and but ylamine molecules to triplet electronic states of their dications were measured by double-charge-transfer spectroscopy. The energies to the lowest states of the dications were calculated using an ab initio meth od with four basis sets, The calculated values predicted fairly well t he reduction in the lowest energy observed when the length of the subs tituted alkyl group increased. Double-ionization energies to the lowes t and higher lying triplet states of the dications were calculated by application of a semi-empirical form of the multiple scattering X alph a method, Even though several spectral peaks may only be identified wi th transitions to groups of closely lying states, the calculated data gave an insight into the electronic transitions which take place to gi ve the double-charge-transfer spectra.