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The change in the nature of bonding in the Li 2 dimer under confinement
Author(s) -
RoblesNavarro Andrés,
RodriguezBautista Mariano,
Fuentealba Patricio,
Cárdenas Carlos
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26644
Subject(s) - dimer , chemistry , electronic structure , electronic correlation , singlet state , molecule , quantum dot , lithium (medication) , ground state , cluster (spacecraft) , molecular physics , coupled cluster , chemical physics , configuration interaction , atomic physics , computational chemistry , materials science , excited state , nanotechnology , physics , medicine , organic chemistry , endocrinology , computer science , programming language
Confinement and pressure have profound effects on the electronic structure of atoms and molecules. In this work, we study the effects of a harmonic confinement on the electronic structure of the lithium dimer. To do this, we use quantum chemistry methods that include much of the electronic correlation (Coupled Cluster and CASSCF). The confinement induces a change, with respect to the free molecule, in the electronic configuration of Li 2 . There is a critical confinement value for which the ground state stops being the singlet1 ∑ g + and becomes the triplet3 ∑ g − . We also study changes in the bonding pattern. Li 2 conserves the bonding pattern of the free molecule independently of the strength of confinement, as it is revealed by the electron localization function.