Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Electronic structure and chemical bonding of the MoBe molecule
Δημιουργός/Συγγραφέας:	Demetriou, Constantinos [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Ημερομηνία:	2025-10-27
Γλώσσα:	Αγγλικά
DOI:	10.1039/d5cp03025k
Άλλο:	41143470
Περίληψη:	Molybdenum beryllium materials are being researched and applied in cutting-edge technologies. It has been found that beryllium, even though it has a full 2s subshell, can form a variety of bonds with specific atoms. Here, the simple building block, the MoBe molecule, is investigated to shed light in their bonding. Specifically, forty-three low-lying states of MoBe have been investigated via complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCISD(+Q)) using the aug-cc-pV5Z(-PP) basis set. Dissociation energies (De), dipole moments, and various spectroscopic constants are calculated, while potential energy curves are plotted. A variety of bonding is formed in MoBe, i.e., half bonds up to the formation of triple bonds, while in most cases, Be atoms are excited at the Be(3P) state. The ground state, X7Σ+, is well separated from the excited ones, i.e., the first excited state, a5Σ+, is lying 15.0 kcal mol-1 above. The adiabatic De of calculated states range from 2.5 (9Σ+(1), van der Waals interaction) to 57.7 kcal mol-1 (b5Π). The b5Π, 3Δ(1), and 3Π(1) have triple bonds, while their diabatic De values are 86.7, 92.0 and 88.0 kcal mol-1. The MRCISD+Q bond distances range from 2.047 (3Δ(1)) to 2.787 Å (9Σ+(1)), while dipole moments range from 1.51 to 3.28 D. Overall, the present work highlights the exceptional ability of beryllium atoms to participate in a variety of bonding schemes, and it could provide the opening gate for further investigation of this species or associated materials and complexes.
Τίτλος πηγής δημοσίευσης:	Physical chemistry chemical physics : PCCP
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Ατομική φυσική (συμπ. μοριακή φυσική, σχετικότητα, κβαντική θεωρία και φυσική στερεάς κατάστασης)[EN] Atomic physics (Incl. molecular physics, relativity, quantum theory, and solid state physics)
Λέξεις-Κλειδιά:	MoBe Chemical bonding Diatomic molecule Complete Active Space Self-Consistent Field Low-lying states Beryllium
Χρηματοδότης:	Greek Research & Technology Network (GRNET)
Χρηματοδοτικό πρόγραμμα:	National HPC facility ARIS
Αναγνωριστικό χρηματοδοτικού προγράμματος:	pr015035-TrMeCo
Όροι και προϋποθέσεις δικαιωμάτων:	This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1039/D5CP03025K
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο