Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Theoretical study on the electronic states of NaLi
Δημιουργός/Συγγραφέας:	[EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula
Εκδότης:	American Institute of Physics
Τόπος έκδοσης:	MELVILLE
Ημερομηνία:	2008-08-07
Γλώσσα:	Αγγλικά
ISSN:	0021-9606
DOI:	10.1063/1.2956510
Περίληψη:	Configuration interaction calculations have been carried out on electronic states of the NaLi molecule and the cation NaLi(+). Potential energy curves are presented for the lowest nine (1)Sigma(+), seven (1)Pi, four (1)Delta, eight (3)Sigma(+), seven (3)Pi, and four (3)Delta states of NaLi as well as for the lowest ten (2)Sigma(+), six (2)Pi, and two (2)Delta states of NaLi(+). The results of the present many-electron configuration interaction calculations on the cation are in support of previous core-polarization effective potential calculations. The present calculations on the NaLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously as well as an investigation of nonadiabatic effects leading to spectral perturbations. Furthermore, ab initio potential energy curves of the neutral and the ground state of the cation are employed to determine quantum defect that may be employed to generate potential energy curves for nd and (n+1)p (for n>3) Rydberg states of NaLi. The present results on the 3 (1)Pi and 4 (1)Pi states are in good agreement with recent experimental work, whereas on the basis of theoretical data, the recently observed state 5 (1)Pi is better described as 6 (1)Pi.
Τίτλος πηγής δημοσίευσης:	Journal of Chemical Physics
Τόμος/Κεφάλαιο:	129
Τεύχος:	5
Σελίδες:	[11]
Θεματική Κατηγορία:	[EL] Φυσική[EN] Physics
Λέξεις-Κλειδιά:	Physics, Atomic, Molecular & Chemical
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2008 American Institute of Physics.
Ηλεκτρονική διεύθυνση περιοδικού (link) :	http://jcp.aip.org/jcp/staff.jsp
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο