An efficient reformulation of the closed‐shell self‐consistent electron pair theory

1984 ◽  
Vol 81 (4) ◽  
pp. 1901-1905 ◽  
Author(s):  
Péter Pulay ◽  
Svein Saebo/ ◽  
Wilfried Meyer
Keyword(s):  
Electron Pair ◽  
Closed Shell ◽  
Self Consistent

scholarly journals Geometries and Electronic States of Divacancy Defect in Finite-Size Hexagonal Graphene Flakes

2017 ◽  
Vol 2017 ◽  
pp. 1-7 ◽  
Author(s):  
Lili Liu ◽  
Shimou Chen
Keyword(s):  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Singlet State ◽  
Tight Binding ◽  
Finite Size ◽  
Electronic States ◽  
Closed Shell ◽  
Graphene Flakes ◽  
Self Consistent

The geometries and electronic properties of divacancies with two kinds of structures were investigated by the first-principles (U) B3LYP/STO-3G and self-consistent-charge density-functional tight-binding (SCC-DFTB) method. Different from the reported understanding of these properties of divacancy in graphene and carbon nanotubes, it was found that the ground state of the divacancy with 585 configurations is closed shell singlet state and much more stable than the 555777 configurations in the smaller graphene flakes, which is preferred to triplet state. But when the sizes of the graphene become larger, the 555777 defects will be more stable. In addition, the spin density properties of the both configurations are studied in this paper.

GEOMETRIES AND ENERGY SEPARATIONS OF ELECTRONIC STATES OF In3N, InN3, AND THEIR IONS

2008 ◽  
Vol 07 (04) ◽  
pp. 751-765 ◽  
Author(s):  
ZHIJI CAO ◽  
KRISHNAN BALASUBRAMANIAN
Keyword(s):  
Ground State ◽  
Electronic States ◽  
Closed Shell ◽  
Spectroscopic Properties ◽  
Electron Affinities ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Equilibrium Geometries

Spectroscopic properties of the low-lying electronic states of In 3 N , InN 3, and their ions are computed by the complete active-space self-consistent field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations. Our results predict that the spectra of In 3 N / InN 3 are substantially different from those of Ga 3 As / GaAs 3 and Al 3 P / AlP 3 tetramers. The ground state of In 3 N is a closed-shell 1 A ′1 state with a planar D 3h symmetry, whereas the ground state of InN 3 is a 1Σ+ state of linear In – N – N – N structure. The equilibrium geometries, vibrational frequencies, atomization energies, adiabatic ionization potentials, electron affinities, and other properties are discussed.

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