Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes-Reference-Cited by-同舟云学术

Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes

Published:2024 Issue:24 Volume:26 Page:16989-16997
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ariyarathna Isuru R.¹^ORCID

Affiliation:

1. Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA

Abstract

Low-lying electronic structures of Rydberg-type complexes were studied using electron propagator theory and various density functionals. The range-separated hybrid CAM-B3LYP can predict their excitation energies and ionization energies accurately.

Funder

Los Alamos National Laboratory

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP00723A

Reference78 articles.

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3. Synthesis, Properties, and Applications of Hollow Micro-/Nanostructures

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