Theory of electronic resonances: fundamental aspects and recent advances
TC Jagau - Chemical Communications, 2022 - pubs.rsc.org
Electronic resonances are states that are unstable towards loss of electrons. They play
critical roles in high-energy environments across chemistry, physics, and biology but are …
critical roles in high-energy environments across chemistry, physics, and biology but are …
On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions
We investigate the capability of several variants of the second-order approximate coupled-
cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound …
cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound …
How accurately can DFT describe non-valence anions?
G Thiam, F Rabilloud - Journal of Chemical Theory and …, 2023 - ACS Publications
Weakly bound non-valence anions are molecular systems where the excess electron
stabilizes in a very diffuse orbital whose size, shape, and binding energy (∼ 1–100 meV) …
stabilizes in a very diffuse orbital whose size, shape, and binding energy (∼ 1–100 meV) …
A spectroscopic study of benzonitrile
A spectroscopic study on benzonitrile has been carried out by recording photoabsorption
spectra in the 36,000–90,000 cm− 1 (4.5–11 eV) region using the synchrotron light source …
spectra in the 36,000–90,000 cm− 1 (4.5–11 eV) region using the synchrotron light source …
From Benzonitrile to Dicyanobenzenes: The Effect of an Additional CN Group on the Thermochemistry and Negative Ion Photoelectron Spectra of Dicyanobenzene …
KT Workman, RA Firth, WK Gichuhi - The Journal of Physical …, 2023 - ACS Publications
The negative ion photoelectron spectra of 1, 2-dicyanobenzene (o-DCNB), 1, 3-
dicyanobenzene (m-DCNB), and 1, 4-dicyanobenzene (p-DCNB) radical anions (DCNB·–) …
dicyanobenzene (m-DCNB), and 1, 4-dicyanobenzene (p-DCNB) radical anions (DCNB·–) …
Cyanocyclopentadiene-Annulated Polycyclic Aromatic Radical Anions: Predicted Negative Ion Photoelectron Spectra and Singlet–Triplet Energies of Cyanoindene …
DNKH Abeysooriya, NJ White… - The Journal of …, 2024 - ACS Publications
Isomer-specific negative ion photoelectron spectra (NIPES) of cyanoindene (C9H7CN) and
cyanofluorene (C14H9N), acquired through the computation of Franck–Condon (FC) factors …
cyanofluorene (C14H9N), acquired through the computation of Franck–Condon (FC) factors …
Signatures of s-wave scattering in bound electronic states
We compute EOM-EA-CCSD and EOM-EA-CCSDT potential energy curves and one-
electron properties of several anions at bond lengths close to where these states become …
electron properties of several anions at bond lengths close to where these states become …
Electronically excited states of closed-shell, cyano-functionalized polycyclic aromatic hydrocarbon anions
TJ Santaloci, RC Fortenberry - Chemistry, 2021 - mdpi.com
Few anions exhibit electronically excited states, and, if they do, the one or two possible
excitations typically transpire beyond the visible spectrum into the near-infrared. These few …
excitations typically transpire beyond the visible spectrum into the near-infrared. These few …
Vibrational Spectroscopy of Benzonitrile–(Water)1–2 Clusters in Helium Droplets
Polycyclic aromatic hydrocarbons are considered as primary carriers of the unidentified
interstellar bands. The recent discovery of the first interstellar aromatic molecule …
interstellar bands. The recent discovery of the first interstellar aromatic molecule …
Predicted Negative Ion Photoelectron Spectra of 1-, 2-, and 9-Cyanoanthracene Radical Anions and Computed Thermochemical Values of the Three …
KT Workman, AJ Usher, DW Henson… - The Journal of …, 2023 - ACS Publications
In this work, the negative ion photoelectron spectra of 1-, 2-, and 9-cyanoanthracene (
anthracenecarbonitrile, ACN) radical anions, obtained via the calculation of Franck–Condon …
anthracenecarbonitrile, ACN) radical anions, obtained via the calculation of Franck–Condon …