Electric-Field-Induced Effects on the Dipole Moment and Vibrational Modes of the Centrosymmetric Indigo Molecule.
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:
24 Dec 2020
24 Dec 2020
Historique:
pubmed:
12
12
2020
medline:
12
12
2020
entrez:
11
12
2020
Statut:
ppublish
Résumé
Intense static electric fields can strongly perturb chemical bonds and induce frequency shifts of the molecular vibrations in the so-called vibrational Stark effect. Based on a density functional theory (DFT) approach, here, we report a detailed investigation of the influence of oriented external electric fields (OEEFs) on the dipole moment and infrared (IR) spectrum of the nonpolar centrosymmetric indigo molecule. When an OEEF as intense as ∼0.1 V Å
Identifiants
pubmed: 33306380
doi: 10.1021/acs.jpca.0c09791
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM