Electronic correlation effects in a model of endohedral Mg (Mg@C-60)
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Ημερομηνία
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Περιοδικό ISSN
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Είδος περιοδικού
peer reviewed
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Όνομα περιοδικού
Journal of Physics B-Atomic Molecular and Optical Physics
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Συμπληρωματικός/δευτερεύων τίτλος
Περιγραφή
We have studied theoretically the atomic structure and ground-state photoionization cross-section in a model of endohedral Mg (Mg@C-60) with particular emphasis on doubly excited bound and autoionizing (AI) states. We modelled Mg@C-60 as a system of two active electrons outside a frozen, doubly charged ionic core, confined to a spherically symmetric potential well of finite depth. We employed a suitable B-spline basis set within a Cl approach to describe the two-electron states of the confined system. In addition, we have calculated the ground-state photoionization cross-section in a limited energy range above the first ionization threshold. We found that doubly excited perturbers appear in each regular singly excited Rydberg series of bound states. They are composed of two-electron configurations built with those one-electron orbitals mostly affected by the confining potential. Moreover, the low-lying part of the AI spectrum for each symmetry analysed is perturbed by states novel to the confined system, whose configuration expansion is again dominated by the one-electron orbitals mostly affected by the confining potential and whose Al widths vary over a wide range of values. Finally, the ground-state photoionization cross-section in a limited energy range (a few eV) above the first ionization threshold is structured by the AI resonances in a way markedly different from the corresponding Mg atom cross-section.
Περιγραφή
Λέξεις-κλειδιά
autoionizing states, confined atoms, ionization, photoionization, metallofullerenes, spectroscopy, resonances, continuum, 2-photon, photon
Θεματική κατηγορία
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Σύνδεσμος
<Go to ISI>://000229222500005
http://iopscience.iop.org/0953-4075/38/8/004/pdf/0953-4075_38_8_004.pdf
http://iopscience.iop.org/0953-4075/38/8/004/pdf/0953-4075_38_8_004.pdf
Γλώσσα
en
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Εξεταστική επιτροπή
Γενική Περιγραφή / Σχόλια
Ίδρυμα και Σχολή/Τμήμα του υποβάλλοντος
Πανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιών