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 …
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 …
Unlike the usual assumption, we find that, at the level of theory investigated, the minimum …
Koopmans′ Analysis of Chemical Hardness with Spectral‐Like Resolution
MV Putz - The Scientific World Journal, 2013 - Wiley Online Library
Three approximation levels of Koopmans′ theorem are explored and applied: the first
referring to the inner quantum behavior of the orbitalic energies that depart from the genuine …
referring to the inner quantum behavior of the orbitalic energies that depart from the genuine …
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 …
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 …
Low-energy electron attachment to fused 1, 4-cyclohexadiene rings by means of electron transmission spectroscopy and exponent stabilization calculations
M Venuti, A Modelli - The Journal of Chemical Physics, 2000 - pubs.aip.org
Electron transmission spectroscopy is used for determining the energies of vertical electron
attachment to the empty π* orbitals of ethene (1), 1, 4-cyclohexadiene (2), 1, 4, 5, 8 …
attachment to the empty π* orbitals of ethene (1), 1, 4-cyclohexadiene (2), 1, 4, 5, 8 …
Application of the Stabilization Method to the π* Temporary Anion States of Benzene and Substituted Benzenes in Density Functional Theory
HY Cheng, CC Shih - The Journal of Physical Chemistry A, 2009 - ACS Publications
The stabilization method is used in conjunction with Koopmans-based approximation to
calculate the energies of π* temporary anion states of a series of substituted benzenes in …
calculate the energies of π* temporary anion states of a series of substituted benzenes in …