Electronic correlation effects in a model of endohedral Mg (Mg@C-60)
Φόρτωση...
Ημερομηνία
Συγγραφείς
Lyras, A.
Bachau, H.
Τίτλος Εφημερίδας
Περιοδικό ISSN
Τίτλος τόμου
Εκδότης
Περίληψη
Τύπος
Είδος δημοσίευσης σε συνέδριο
Είδος περιοδικού
peer reviewed
Είδος εκπαιδευτικού υλικού
Όνομα συνεδρίου
Όνομα περιοδικού
Journal of Physics B-Atomic Molecular and Optical Physics
Όνομα βιβλίου
Σειρά βιβλίου
Έκδοση βιβλίου
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
Παραπομπή
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
Εκδίδον τμήμα/τομέας
Όνομα επιβλέποντος
Εξεταστική επιτροπή
Γενική Περιγραφή / Σχόλια
Ίδρυμα και Σχολή/Τμήμα του υποβάλλοντος
Πανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιών