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 …
study of molecular anions highlighting more recent workers in the field. The species I …
Extending quantum chemistry of bound states to electronic resonances
Electronic resonances are metastable states with finite lifetime embedded in the ionization
or detachment continuum. They are ubiquitous in chemistry, physics, and biology …
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 …
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 …
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
We report photodetachment spectroscopy and high-resolution photoelectron imaging of
para-halogen substituted phenoxide anions, p-XC6H4O–(X= F, Cl, Br, I). The dipole …
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
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 …
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
The theoretical description of electronic resonances is extended beyond calculations of
energies and lifetimes. We present the formalism for calculating Dyson orbitals and …
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 …
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 …
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 …
studying electronic metastable states of molecules: the orbital stabilization method and the …