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Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates
(Elsevier B.V., 2002-07-05)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom ...
Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates
(Elsevier B.V., 2002-07-05)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom ...
A systematic electronic structure study of the O–O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical
(Springer New York LLC, 2018)
© 2018, Springer-Verlag GmbH Germany, part of Springer Nature. Hydroxyl radical reduction and peroxide bond breaking in hydrogen peroxide are reactions involved in various processes such as the Fenton reaction, which has ...
Density-functional calculations of molecular electron affinities
(Sociedade Brasileira de Química, 1999)
Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach
(American Chemical Society, 2017-04-24)
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial because the highest occupied molecular orbital (HOMO) energy, EHOMO, is often calculated to be positive with most ...
Prediction of electron affinities from fundamental theorems involving the electron density, , and the z -1 perturbation expansión
(Universidad Nacional de Colombia, 1983)
The electrón affinities of the elementa H through F have been obtained wlthin the frameworlt of fundamental theorems Involving the electrón denslty, , and the Z-1 perturt and gt;ation expansión. The agreement between the ...
Ionization energies and electron affinities of some steroids calculated with the semiempirical HAM/3 method
(Elsevier Science BvAmsterdamHolanda, 1997)