Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Electronic Structure and Chemical Bonding of MoX Molecules, where X = Li, Be, B, C, N, O, and F
Δημιουργός/Συγγραφέας:	Androutsopoulos, Alexandros [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Ημερομηνία:	2025-09-09
Γλώσσα:	Αγγλικά
ISSN:	2470-1343 2470-1343
DOI:	10.1021/acsomega.5c05197
Άλλο:	40949260
Περίληψη:	In the present work, the ground state as well as some excited states of the MoX diatomic molecules, where X = Li, Be, B, C, N, O, and F, have been investigated to shed light on the nature of their chemical bonding. To this end, density functional theory, multireference configuration interaction and coupled-cluster methodologies have been employed in conjunction with aug-cc-pV5Z-(-PP) and aug-cc-pwCV5Z-(-PP) basis sets. Dissociation energies, dipole moments, and various spectroscopic constants are calculated with a view to studying the impact of the gradual increase of the number of valence electrons of X atom moving across the second period of the periodic table on the calculated properties of MoX. The Mo atom is a versatile atom forming different types of chemical bonds. The bonds formed in MoX range from a half bond (MoBe) to a quadruple bond (MoC), while all types of bonds are observed, including dative, covalent, and ionic. The corresponding dissociation energies range from 14.4 to 149.2 (152.5; CBS limit) kcal/mol at the C-MRCISD+Q and C-RCCSD-(T)/aug-cc-pV5Z-(-PP) levels. Finally, to evaluate the bond strength of the ground states, it was found that the dissociation energy per bond value is ∼ 25 kcal/mol for MoLi, MoBe and MoB, ∼ 40 kcal/mol for MoC and MoN, 61 kcal/mol for MoO and 111 kcal/mol for MoF which forms an ionic bond.
Τίτλος πηγής δημοσίευσης:	ACS omega
Τόμος/Κεφάλαιο:	10
Τεύχος:	35
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:	Basis sets Bond cleavage Chemical calculations Molecules Spectroscopy
Κάτοχος πνευματικών δικαιωμάτων:	© 2025 The Authors. Published by American Chemical Society.
Όροι και προϋποθέσεις δικαιωμάτων:	This publication is licensed under CC-BY 4.0.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1021/acsomega.5c05197
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο