Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca
Δημιουργός/Συγγραφέας:	Mato, Joani [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Xantheas, Sotiris S
Ημερομηνία:	2022-08-28
Γλώσσα:	Αγγλικά
ISSN:	0021-9606 1089-7690
DOI:	10.1063/5.0094598
Άλλο:	36049988
Περίληψη:	We examine the many-body expansion (MBE) for alkaline earth metal clusters, Ben, Mgn, Can (n = 4, 5, 6), at the Møller-Plesset second order perturbation theory, coupled-cluster singles and doubles with perturbative triples, multi-reference perturbation theory, and multi-reference configuration interaction levels of theory. The magnitude of each term in the MBE is evaluated for several geometrical configurations. We find that the behavior of the MBE for these clusters depends strongly on the geometrical arrangement and, to a lesser extent, on the level of theory used. Another factor that affects the MBE is the in situ (ground or excited) electronic state of the individual atoms in the cluster. For most geometries, the three-body term is the largest, followed by a steady decrease in absolute energy for subsequent terms. Though these systems exhibit non-negligible multi-reference effects, there was little qualitative difference in the MBE when employing single vs multi-reference methods. Useful insights into the connectivity and stability of these clusters have been drawn from the respective potential energy surfaces and quasi-atomic orbitals for the various dimers, trimers, and tetramers. Through these analyses, we investigate the similarities and differences in the binding energies of different-sized clusters for these metals.
Τίτλος πηγής δημοσίευσης:	The Journal of Chemical Physics
Τόμος/Κεφάλαιο:	157
Τεύχος:	8
Σελίδες:	084313
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Quantum chemistry Electronic configuration Potential energy surfaces Many body systems Isomerism Density-matrix Occupation number
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 Author(s)
Όροι και προϋποθέσεις δικαιωμάτων:	All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.aip.org/aip/jcp/article/157/8/084313/2841891/The-many-body-expansion-for-metals-I-The-alkaline
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο