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Titolo:
THEORETICAL INVESTIGATIONS OF MOLECULAR TRIPLE IONIZATION SPECTRA
Autore:
HANDKE G; TARANTELLI F; SGAMELLOTTI A; CEDERBAUM LS;
Indirizzi:
UNIV PERUGIA,DIPARTIMENTO CHIM,VIA ELCE SOTTO 8 I-06123 PERUGIA ITALY UNIV HEIDELBERG D-69120 HEIDELBERG GERMANY
Titolo Testata:
The Journal of chemical physics
fascicolo: 23, volume: 104, anno: 1996,
pagine: 9531 - 9545
SICI:
0021-9606(1996)104:23<9531:TIOMTI>2.0.ZU;2-O
Fonte:
ISI
Lingua:
ENG
Soggetto:
TIME-DEPENDENT FORMULATION; GAUSSIAN BASIS FUNCTIONS; AUGER TRANSITION RATES; ATOMIC BASIS SETS; FIRST-ROW ATOMS; LIF MOLECULE; APPROXIMATION SCHEME; DICATIONIC STATES; NUCLEAR-DYNAMICS; PROPAGATOR;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
48
Recensione:
Indirizzi per estratti:
Citazione:
G. Handke et al., "THEORETICAL INVESTIGATIONS OF MOLECULAR TRIPLE IONIZATION SPECTRA", The Journal of chemical physics, 104(23), 1996, pp. 9531-9545

Abstract

Triple ionization of molecular systems is investigated theoretically by means of the three-particle propagator. This enables us to efficiently calculate the very dense triple ionization spectra. To be able to interpret these spectra an atomic three-hole population analysis is developed which provides information about the charge distribution in the molecular trication. In exemplary applications on CO and a series offluorides the use of the approach is demonstrated. A large number of triply ionized electronic states are energetically accessible in the available particle impact ionization experiments and it is shown that many of these states contribute to the observations. Triply ionized states an also produced by Auger decay. In particular, shake-off satellite lines of molecular Auger spectra can be reproduced using the triple ionization energies from the propagator calculation and an estimate ofthe transition rates based on the three-hole population analysis. In general a dramatically growing complexity of the triple ionization spectra with increasing molecular size is demonstrated. In spite of this complexity the three-hole population analysis is of valuable help for the interpretation of the spectra and often a simple picture in terms of various hole-localization patterns arises. (C) 1996 American Institute of Physics.

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Documento generato il 29/11/20 alle ore 05:51:15