Applicability of optimal functional tuning in density functional calculations of ionization potentials and electron affinities of adenine–thymine nucleobase pairs and clusters

2015 ◽  
Vol 17 (6) ◽  
pp. 4337-4345 ◽  
Author(s):  
Haitao Sun ◽  
Shian Zhang ◽  
Zhenrong Sun
Keyword(s):  
Long Range ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Vertical Ionization Potentials ◽  
Adenine Thymine

Successful application of optimally tuned long-range corrected functionals for calculation of vertical ionization potentials and electron affinities of various adenine–thymine nucleobase pairs and clusters is demonstrated.

ELECTRONIC STRUCTURES OF ENDOHEDRAL Sr@C60, Ba@C60, Fe@C60 and Mn@C60

1999 ◽  
Vol 13 (03n04) ◽  
pp. 97-101 ◽  
Author(s):  
JING LU ◽  
LIXIN GE ◽  
XINWEI ZHANG ◽  
XIANGENG ZHAO
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Oxidation Number ◽  
Endohedral Fullerenes ◽  
Valence Electrons ◽  
Local Density Functional

Discrete-variational local density functional calculations on endoheral Sr @ C 60, Ba @ C 60, Fe @ C 60 and Mn @ C 60 are performed. The Sr (5s2) and Ba (6s2) atoms denote their two s valence electrons to the C 60 cage, described as [Formula: see text] and [Formula: see text]. The Fe (3d64s2) and Mn (3d54s2) atom are in only +1 valence, rather small oxidation number. The electron affinities and ionization potentials of the four endohedral fullerenes are given.

Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters

2008 ◽  
Vol 61 (11) ◽  
pp. 854 ◽  
Author(s):  
Matthew A. Addicoat ◽  
Gregory F. Metha
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Binding Energies ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Heteronuclear Clusters ◽  
Equilibrium Structures

Density functional calculations were performed to determine the equilibrium structures, ionization potentials, and electron affinities of Nb3X clusters (X = Na, Al, Sc, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd). Pseudo-tetrahedral geometries were preferred for all Nb3X clusters except Nb3Cd. The equilibrium structures and binding energies of the associatively and dissociatively bound products of the Nb3X + CO reaction were calculated at the same level of theory. All clusters were found to thermodynamically dissociate CO. Only Nb3Al and Nb3Cd reduced the enthalpy of dissociation relative to Nb4, whereas all other heteroatoms increased it.

scholarly journals Electron affinities of the first- and second-row atoms: Benchmarkab initioand density-functional calculations

1999 ◽  
Vol 60 (2) ◽  
pp. 1034-1045 ◽  
Author(s):  
Glênisson de Oliveira ◽  
Jan M. L. Martin ◽  
Frank de Proft ◽  
Paul Geerlings
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Electron Affinities
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