Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives †

Journal article

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.

Authors: Schröder, LA; Anderson, HL; Rončević, I

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Royal Society of Chemistry
• Journal: Chemical Communications
• Publication date: 2024-07-02
• Acceptance date: 2024-06-24
• DOI: 10.1039/d4cc02066a
• EISSN: 1364-548X
• ISSN: 1359-7345
• Language: English