Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54

1993 ◽  
Vol 53 (1) ◽  
pp. 113-162 ◽  
Author(s):  
C.F. Bunge ◽  
J.A. Barrientos ◽  
A.V. Bunge
Keyword(s):  
Ground State ◽  
Wave Functions ◽  
Slater Type ◽  
Slater Type Orbital ◽  
Expectation Values ◽  
Hartree Fock ◽  
Atomic Wave ◽  
Type Orbital

scholarly journals Hartree–Fock stability and symmetry breaking: oxygen doubly negative ion

1985 ◽  
Vol 63 (7) ◽  
pp. 1803-1811 ◽  
Author(s):  
Josef Paldus ◽  
Jiří Čížek
Keyword(s):  
Symmetry Breaking ◽  
Stability Problem ◽  
Analytical Approach ◽  
Negative Ion ◽  
Broken Symmetry ◽  
Slater Type ◽  
Slater Type Orbital ◽  
Hartree Fock ◽  
Type Orbital ◽  
Independent Particle

The Hartree–Fock stability problem, its relationship to the broken symmetry solutions, and the implications for a molecular nuclear framework distortion are briefly reviewed. The case where no nuclear framework distortion is possible is studied for the oxygen doubly negative ion, using an abinitio Slater-type orbital analytical approach, in order to illustrate other possible implications of the symmetry breaking in the independent particle models. It is shown that the existing pure singlet broken symmetry solutions for this ten electron ion, which were obtained earlier by adhoc procedures, follows systematically and straightforwardly from the HF stability problem for the corresponding symmetry adapted solution which shows a strong singlet instability. The chemical and physical implications of this type of symmetry breaking are briefly discussed.

scholarly journals Energy Calculation for Excited Lithium Atom in Position Space

2015 ◽  
Vol 12 (4) ◽  
pp. 808-813
Author(s):  
Baghdad Science Journal
Keyword(s):  
Excited State ◽  
Ground State ◽  
Lithium Atom ◽  
Wave Functions ◽  
Energy Calculation ◽  
Expectation Values ◽  
Position Space ◽  
Hartree Fock ◽  
Energy Expectation ◽  
Partitioning Technique

The energy expectation values for Li and Li-like ions ( , and ) have been calculated and examined within the ground state and the excited state in position space. The partitioning technique of Hartree-Fock (H-F) has been used for existing wave functions.

TWO-ELECTRON SYSTEM IN THE FIELD OF GENERALIZED SCREENED POTENTIAL

2011 ◽  
Vol 25 (19) ◽  
pp. 1619-1629 ◽  
Author(s):  
ARIJIT GHOSHAL ◽  
Y. K. HO
Keyword(s):  
Wave Function ◽  
Ground State ◽  
Electron System ◽  
Wave Functions ◽  
Expectation Values ◽  
Screening Parameter ◽  
System Ground State ◽  
Highly Correlated ◽  
First Time ◽  
Ground State Energies

Ground states of a two-electron system in generalized screened potential (GSP) with screening parameter λ: [Formula: see text] where ∊ is a constant, have been investigated. Employing highly correlated and extensive wave functions in Ritz's variational principle, we have been able to determine accurate ground state energies and wave functions of a two-electron system for different values of the screening parameter λ and the constant ∊. Convergence of the ground state energies with the increase of the number of terms in the wave function are shown. We also report various geometrical expectation values associated with the system, ground state energies of the corresponding one-electron system and the ionization potentials of the system. Such a calculation for the ground state of a two-electron system in GSP is carried out for first time in the literature.

Hartree–Fock calculation for the electronic structure of H+3 using numerically optimized orbitals

2001 ◽  
Vol 79 (2-3) ◽  
pp. 673-679
Author(s):  
J D Talman
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Equilateral Triangle ◽  
Wave Functions ◽  
Equilibrium Geometry ◽  
Molecular Ion ◽  
Interatomic Spacing ◽  
Hartree Fock ◽  
Gaussian Orbitals

The Hartree–Fock wave functions for the ground state of the H2 molecule and the H+3 molecular ion are computed using radial orbitals that are numerically optimized. It is shown that these orbitals yield results comparable in accuracy to those obtained using much larger bases of Gaussian orbitals. As in previous calculations, the equilibrium geometry for H+3 is found to be that of an equilateral triangle, with an interatomic spacing of 1.64a0. PACS No.: 13.15+q

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