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 …
access an electronic continuum, or in other words, excited states where the excitation …
[HTML][HTML] CAP/EA-ADC method for metastable anions: Computational aspects and application to π* resonances of norbornadiene and 1, 4-cyclohexadiene
AL Dempwolff, AM Belogolova, T Sommerfeld… - The Journal of …, 2021 - pubs.aip.org
The second-and third-order algebraic-diagrammatic construction schemes for the electron
propagator for studies of electron attachment processes [EA-ADC (2) and EA-ADC (3)] have …
propagator for studies of electron attachment processes [EA-ADC (2) and EA-ADC (3)] have …
Empty level structure and dissociative electron attachment in gas-phase nitro derivatives
A Modellia, M Venuti - International Journal of Mass Spectrometry, 2001 - Elsevier
The gas-phase empty level structures of nitromethane, nitrobenzene, 2-nitroanisole and 2-
nitrophenol are studied by means of electron transmission spectroscopy (ETS), dissociative …
nitrophenol are studied by means of electron transmission spectroscopy (ETS), dissociative …
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 …
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 …
asymptotically corrected potentials is adopted. The stabilized Koopmans' theorem and …
Application of the stabilization method to temporary anion states of π-ligand transition-metal carbonyls in density functional theory
HY Cheng, JT Chang, CC Shih - The Journal of Physical …, 2010 - ACS Publications
In this paper, density functional theory is used to investigate (benzene) chromium
tricarbonyl,(cyclopentadienyl) manganese tricarbonyl,(1, 3-butadiene) iron tricarbonyl, and …
tricarbonyl,(cyclopentadienyl) manganese tricarbonyl,(1, 3-butadiene) iron tricarbonyl, and …
Stabilized Koopmans' Theorem Calculations on the. pi.* Temporary Anion States of Benzene and Substituted Benzenes
CS Chen, TH Feng, JSY Chao - The Journal of Physical Chemistry, 1995 - ACS Publications
The temporary anion state or resonance plays an important role in the study of electron—
molecule collision processes. 1 The determination of energies of temporary anion states is a …
molecule collision processes. 1 The determination of energies of temporary anion states is a …
Application of the Stabilization Method to Temporary Anion States of CH3CN, CH3NC, CH3SCN, and CH3NCS in Density Functional Theory with Asymptotically …
HY Cheng, CW Chen, JT Chang… - The Journal of Physical …, 2011 - ACS Publications
In this paper, density functional theory (DFT) with asymptotically corrected potentials is used
to investigate CH3CN, CH3NC, CH3SCN, and CH3NCS molecules. For the energies of σ …
to investigate CH3CN, CH3NC, CH3SCN, and CH3NCS molecules. For the energies of σ …
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 …
used to characterize the temporary anion states of perfluoro-n-alkanes (n-PFAs) from C2 to …
Temporary anions and empty level structure in cyclobutanediones: Through-space and through-bond interactions
A Modelli, HD Martin - The Journal of Physical Chemistry A, 2002 - ACS Publications
The energies of vertical electron attachment to cyclobutanone, its 2-and 3-oxa derivatives, 1,
2-cyclobutanedione, and 2, 2 ', 4, 4 '-tetramethyl-1, 3-cyclobutanedione have been …
2-cyclobutanedione, and 2, 2 ', 4, 4 '-tetramethyl-1, 3-cyclobutanedione have been …