Stability of Hartree–Fock solutions and symmetry breaking in the independent particle model:Abinitiocase study of the LCAO–MO–SCF solutions for finite chains of hydrogen atoms

1980 ◽  
Vol 72 (12) ◽  
pp. 6546-6559 ◽  
Author(s):  
M. Bénard ◽  
J. Paldus
Keyword(s):  
Symmetry Breaking ◽  
Hydrogen Atoms ◽  
Hartree Fock ◽  
Independent Particle ◽  
Lcao Mo

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.

Potential barrier effect and discrete structure o between 40 and 120 Å in the Rb I absorption spectrum

1975 ◽  
Vol 344 (1637) ◽  
pp. 303-309 ◽  
Keyword(s):  
Absorption Spectrum ◽  
Absorption Maximum ◽  
Random Phase Approximation ◽  
Random Phase ◽  
Particle Model ◽  
Discrete Structure ◽  
Model Calculations ◽  
Hartree Fock ◽  
Independent Particle ◽  
Independent Particle Model

Investigation of the Rb I absorption spectrum between 40 and 120 Å has revealed a broad absorption maximum in the 3d photoionization continuum, as well as discrete features associated with the excitation of a 3d-subshell electron. The discrete structure is identified, Hartree-Fock calculations of the transition energies are given and the absorption maximum is discussed in relation to similar spectra and to recent random phase approximation with exchange (r.p.a.e.) and independent particle model calculations.

Erratum: Semiempirical Extended Hartree–Fock LCAO MO Method for Molecules

1971 ◽  
Vol 54 (3) ◽  
pp. 1432-1432
Author(s):  
F. Martino ◽  
J. Ladik
Keyword(s):  
Hartree Fock ◽  
Lcao Mo
Sign in / Sign up

Export Citation Format

Share Document