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Combined experimental and computational study of the double ionization of ethylamine, propylamine and butylamine to triplet electronic states of their dications

✍ Scribed by Stuart R. Andrews; David E. Parry; Frank M. Harris

Publisher: John Wiley and Sons
Year: 1995
Tongue: English
Weight: 538 KB
Volume: 30
Category: Article
ISSN: 1076-5174
DOI: 10.1002/jms.1190301209

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✦ Synopsis

Abstract

Vertical double‐ionization energies of ethylamine, propylamine and butylamine 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 method with four basis sets. The calculated values predicted fairly well the reduction in the lowest energy observed when the length of the substituted alkyl group increased. Double‐ionization energies to the lowest and higher lying triplet states of the dications were calculated by application of a semi‐empirical form of the multiple scattering Xα method. Even though several spectral peaks may only be identified with transitions to groups of closely lying states, the calculated data gave an insight into the electronic transitions which take place to give the double‐charge‐transfer spectra.

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