Ab Initio Molecular Dynamics of Temporary Anions Using Complex Absorbing Potentials

[Image: see text] Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment. We present here a new computational devel...

Descripción completa

Detalles Bibliográficos
Autores principales: Gyamfi, Jerryman A., Jagau, Thomas-C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9486942/
https://www.ncbi.nlm.nih.gov/pubmed/36054015
http://dx.doi.org/10.1021/acs.jpclett.2c01969