The quantum chemistry of loosely‐bound electrons

JM Herbert - Reviews in Computational Chemistry Volume 28, 2015 - Wiley Online Library
This chapter discusses excited electronic states of anions that possess enough energy to
access an electronic continuum, or in other words, excited states where the excitation …

Assessment of various electronic structure methods for characterizing temporary anion states: Application to the ground state anions of N2, C2H2, C2H4, and C6H6

MF Falcetta, LA DiFalco, DS Ackerman… - The Journal of …, 2014 - ACS Publications
The theoretical characterization of temporary anions is an especially challenging problem. In
the present study we assess the performance of several electronic structure methods when …

[HTML][HTML] The benzene radical anion: A computationally demanding prototype for aromatic anions

AP Bazante, ER Davidson, RJ Bartlett - The Journal of Chemical …, 2015 - pubs.aip.org
The benzene radical anion is studied with ab initio coupled-cluster theory in large basis sets.
Unlike the usual assumption, we find that, at the level of theory investigated, the minimum …

Temporary anion states of p-benzoquinone: shape and core-excited resonances

HY Cheng, YS Huang - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
The studies of shape and core-excited resonances are essential in the bonding and
electronic processes of quinones. So far, the experimental results of temporary anion states …

Energy and lifetime of temporary anion states of uracil by stabilization method

HY Cheng, CW Chen - The Journal of Physical Chemistry A, 2011 - ACS Publications
To investigate the temporary anion states of uracil, density functional theory with
asymptotically corrected potentials is adopted. The stabilized Koopmans' theorem and …

Application of long-range corrected density-functional theory to excess electron attachment to biomolecules

Y Yokoi, K Kano, Y Minoshima, T Takayanagi - … and Theoretical Chemistry, 2014 - Elsevier
The knowledge of excess electron binding mechanisms in biomolecules is very important for
molecular-level understanding of DNA damage by low-energy electrons. We here focus on …

Characterization of the temporary anion states on perfluoroalkanes via stabilized Koopmans' theorem in long-range corrected density functional theory

HY Cheng, CW Chen, CH Huang - The Journal of Physical …, 2012 - ACS Publications
The stabilized Koopmans' theorem (SKT) in long-range corrected density functional theory is
used to characterize the temporary anion states of perfluoro-n-alkanes (n-PFAs) from C2 to …

Unravelling the dissociation pathways of acetic acid upon electron transfer in potassium collisions: experimental and theoretical studies

G Meneses, C Widmann, T Cunha, A Gil… - Physical Chemistry …, 2017 - pubs.rsc.org
Electron transfer in alkali-molecule collisions with gas phase acetic acid and its deuterated
analogues resulting in OH− formation requires considerable internal rearrangement in the …

Temporary anion states of radiosensitive halopyrimidines: Shape and core-excited resonances

HY Cheng, YC Chen, CJ Lin, WC Liu… - … and Theoretical Chemistry, 2016 - Elsevier
Halopyrimidines are known to be important radiosensitizers in the radiation treatment of
cancer. The characterization of their temporary anion states (TASs) is important in the …

Energies and lifetimes of temporary anion states of chloromethanes by stabilized Koopmans' theorem in long-range corrected density functional theory

HY Cheng, CW Chen - The Journal of Physical Chemistry A, 2012 - ACS Publications
To investigate the resonance energies and lifetimes of temporary anion states of
chloromethanes, long-range corrected density functional theory is adopted in this article …