1.
Chem Commun (Camb)
; 60(59): 7606-7609, 2024 Jul 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38952338
RESUMO
Vibrations affect molecular optoelectronic properties, even at zero kelvin. Accounting for these effects using computational modelling is costly, as it requires many calculations at geometries distorted from equilibrium. Here, we propose a low-cost method for identifying vibrations most strongly coupled to the electronic structure, based on using orbital energy derivatives as a diagnostic.