Molecular anions perspective

J Simons - The Journal of Physical Chemistry A, 2023 - ACS Publications
This Perspective attempts to shed light on developments in the theoretical and experimental
study of molecular anions highlighting more recent workers in the field. The species I …

Extending quantum chemistry of bound states to electronic resonances

TC Jagau, KB Bravaya, AI Krylov - Annual review of physical …, 2017 - annualreviews.org
Electronic resonances are metastable states with finite lifetime embedded in the ionization
or detachment continuum. They are ubiquitous in chemistry, physics, and biology …

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 …

The quantum chemistry of open‐shell species

AI Krylov - Reviews in Computational Chemistry, 2017 - Wiley Online Library
Open‐shell electronic structure is ubiquitous in chemistry and spectroscopy. This chapter
provides a useful guide for navigation through the myriad problems posed by open‐shell …

Probing the critical dipole moment to support excited dipole-bound states in valence-bound anions

CH Qian, GZ Zhu, LS Wang - The journal of physical chemistry …, 2019 - ACS Publications
We report photodetachment spectroscopy and high-resolution photoelectron imaging of
para-halogen substituted phenoxide anions, p-XC6H4O–(X= F, Cl, Br, I). The dipole …

High-resolution photoelectron imaging and resonant photoelectron spectroscopy via noncovalently bound excited states of cryogenically cooled anions

GZ Zhu, LS Wang - Chemical Science, 2019 - pubs.rsc.org
Valence-bound anions with polar neutral cores (μ>∼ 2.5 D) can support dipole-bound
excited states below the detachment threshold. These dipole-bound states (DBSs) are …

[HTML][HTML] Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments

TC Jagau, AI Krylov - The Journal of chemical physics, 2016 - pubs.aip.org
The theoretical description of electronic resonances is extended beyond calculations of
energies and lifetimes. We present the formalism for calculating Dyson orbitals and …

Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole

M Mukherjee, TP Ragesh Kumar, M Ranković… - The Journal of …, 2022 - pubs.aip.org
We report a combined experimental and theoretical investigation of electron–molecule
interactions using pyrrole as a model system. Experimental two-dimensional electron energy …

Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory

N Orms, AI Krylov - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
Molecular magnets, defined here as organic polyradicals, can be used as building blocks in
the fabrication of novel and structurally diverse magnetic light-weight materials. We present …

[HTML][HTML] Comparative study of methodologies for calculating metastable states of small to medium-sized molecules

M Thodika, M Fennimore, TNV Karsili… - The Journal of chemical …, 2019 - pubs.aip.org
We present a benchmarking study on the performance of two methods at the forefront of
studying electronic metastable states of molecules: the orbital stabilization method and the …