Understanding Current Density in Molecules Using Molecular Orbitals.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
02 Nov 2023
02 Nov 2023
Historique:
pmc-release:
19
10
2024
medline:
19
10
2023
pubmed:
19
10
2023
entrez:
19
10
2023
Statut:
ppublish
Résumé
While the use of molecular orbitals (MOs) and their isosurfaces to explain physical phenomena in chemical systems is a time-honored tool, we show that the nodes are an equally important component for understanding the current density through single-molecule junctions. We investigate three different model systems consisting of an alkane, alkene, and even [
Identifiants
pubmed: 37856785
doi: 10.1021/acs.jpca.3c04631
pmc: PMC10627148
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
9003-9012Références
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