Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	On the Stability, Electronic Structure, and Nonlinear Optical Properties of HXeOXeF and FXeOXeF
Δημιουργός/Συγγραφέας:	Avramopoulos, Aggelos Li, Jiabo Holzmann, Nicole Frenking, Gernot [EL] Παπαδόπουλος, Μάνθος Γ.[EN] Papadopoulos, Manthos G.
Εκδότης:	American Chemical Society
Τόπος έκδοσης:	WASHINGTON
Ημερομηνία:	2011-09-15
Γλώσσα:	Αγγλικά
ISSN:	1089-5639
DOI:	10.1021/jp203961k
Περίληψη:	The electronic ground state, stability, and linear and nonlinear optical properties of HXeOXeF and FXeOXeF have been studied theoretically by employing complete active space valence bond (CASVB), multistate complete active space perturbation theory (MS-CASPT2), and coupled cluster methods. It is shown that the oxygen inserted between the two Xe atoms significantly modifies the ground-state electronic configuration of the formed derivative by increasing the closed-shell contribution (sigma(2)) and removing the diradicaloid character observed in HXe(2)F. The electronic charge distribution has been analyzed by employing the atoms-in-molecules (AIM) method. The dissociation channels of HXeOXeF and FXeOXeF have been studied in detail. It was found that these compounds are metastable, protected by substantial energy barriers and, thus, they can be prepared under appropriate conditions. Both two- and three-body dissociation reactions have been considered. The effects of inserting O in HXe(2)F and substituting H (HXeOXeF) by F, leading to FXeOXeF, on the energy barriers are discussed. The significant effects of the inserted oxygen on the polarizability and even more on the first hyperpolarizability have been computed and rationalized.
Τίτλος πηγής δημοσίευσης:	Journal of Physical Chemistry A
Τόμος/Κεφάλαιο:	115
Τεύχος:	36
Σελίδες:	10226-10236
Θεματική Κατηγορία:	[EL] Χημεία (Γενικά)[EN] Chemistry (General) [EL] Φυσική[EN] Physics
Λέξεις-Κλειδιά:	Chemistry, Physical Physics, Atomic, Molecular & Chemical
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
EU Grant identifier:	info:eu-repo/grantAgreement/EC/FP7/245866
Κάτοχος πνευματικών δικαιωμάτων:	© AMER CHEMICAL SOC
Ηλεκτρονική διεύθυνση περιοδικού (link) :	http://pubs.acs.org/jpca
ΙΒΦΧΒ: αρχειακή συλλογή:	Ινστιτούτο Οργανικής και Φαρμακευτικής Χημείας (ΙΟΦΧ) (έως 2012)
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο