Ab initio propagator analysis of the valence double-ionization spectra of propyne

✍ Scribed by David E. Parry

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 142 KB
• Volume: 64
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)64:2<175::aid-qua4>3.0.co;2-t

✦ Synopsis

Double-ionization energies, for transitions from the ground state of the neutral propyne molecule to both singlet and triplet states of its dication, are investigated theoretically w Ž .x with the ab initio second-order algebraic diagrammatic construction ADC 2 propagator method. The results are compared with a previous study which reported both Ž . experimental data obtained from double-charge-transfer DCT spectroscopy and their Ž . analysis with semiempirical theory. The ADC 2 predictions match almost all the experimental peaks well. In the lower-energy range, for transitions to dication states up Ž . to 7 eV above the ground state, ADC 2 predictions indicate that significant energy separations of those dication terms dominated by a common electronic configuration are responsible for previous difficulties in the assignment of peaks in that region. At higher energies, both configuration interaction and satellite ionizations are significant.