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Density-functional calculations of molecular electron affinities
(Sociedade Brasileira de Química, 1999)
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 ...
Electron affinities of alkaline-earth-metal atoms
(1990)
The negative ions of the alkaline-earth-metal atoms (Be to Ba) have been studied by means of a pseudopotential model together with configuration- interaction and multiconfiguration self-consistent-field techniques. Only ...
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 ...
Ionization energies and electron affinities of some steroids calculated with the semiempirical HAM/3 method
(Elsevier Science BvAmsterdamHolanda, 1997)