Genuine quadruple bonds between two main-group atoms. Chemical bonding in AeF−(Ae= Be–Ba) and isoelectronic EF (E= B–Tl) and the particular role of d orbitals …
R Liu, L Qin, Z Zhang, L Zhao, F Sagan, M Mitoraj… - Chemical …, 2023 - pubs.rsc.org
Quantum chemical calculations of anions AeF−(Ae= Be–Ba) and isoelectronic group-13
molecules EF (E= B–Tl) have been carried out using ab initio methods at the CCSD (T)/def2 …
molecules EF (E= B–Tl) have been carried out using ab initio methods at the CCSD (T)/def2 …
Spectroscopic properties and laser cooling feasibility with the transition for the PbX (X= F, Cl, Br, and I) molecules
JZ Luan, CL Yang, X Li, WW Liu, YL Liu… - Physica Scripta, 2024 - iopscience.iop.org
Abstract The highly diagonal Frank–Condon factors (FCFs) are necessary for the laser
cooling scheme, which means that only the molecules with the appropriate ground and …
cooling scheme, which means that only the molecules with the appropriate ground and …
Exploring the bonding in alkaline earth halides AeX−(Ae= Be–Ba, X= F–I) from Fermi hole localization and QTAIM perspectives
A theoretical description of various [AeX]−(Ae= Be–Ba, X= F–I) systems, some of which have
been reported in the literature to bear an unusual quadruple bond between the metal and …
been reported in the literature to bear an unusual quadruple bond between the metal and …
Ab Initio Structure and Dynamics of Beryllium Monofluoride and Its Anion
J Koput - The Journal of Physical Chemistry A, 2024 - ACS Publications
The accurate potential energy functions of beryllium monofluoride, BeF, and its anion, BeF–,
have been determined from ab initio calculations using the coupled-cluster approach, up to …
have been determined from ab initio calculations using the coupled-cluster approach, up to …
Theoretical spin–orbit laser cooling for AlZn molecule
A spin–orbit coupling electronic structure study of the AlZn molecule is conducted to
investigate the molecular properties of the low-lying electronic states and their feasibility …
investigate the molecular properties of the low-lying electronic states and their feasibility …
[PDF][PDF] Electronic Structure Studies with Spin-Orbit Coupling Effect of the Molecule TlI
G Chamieh, L Awad, M Korek - WSEAS Transactions on Electronics, 2023 - wseas.com
To study the low–lying electronic states of the TlI molecule, the electronic structure of this
molecule has been investigated via an ab initio Complete Active Space Self Consistent Field …
molecule has been investigated via an ab initio Complete Active Space Self Consistent Field …