Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions

1982 ◽  
Vol 77 (1) ◽  
pp. 383-390 ◽  
Author(s):  
Yoshihiro Osamura ◽  
Yukio Yamaguchi ◽  
Henry F. Schaefer
Keyword(s):  
Potential Energy ◽  
Configuration Interaction ◽  
Wave Functions ◽  
Hartree Fock

scholarly journals A study of some atomic properties for He-like selected ions

2007 ◽  
Vol 4 (2) ◽  
pp. 301-304
Author(s):  
Baghdad Science Journal
Keyword(s):  
Wave Function ◽  
Form Factor ◽  
Configuration Interaction ◽  
Diamagnetic Susceptibility ◽  
Wave Functions ◽  
Magnetic Shielding ◽  
Hartree Fock ◽  
Atomic Properties ◽  
Atomic Form Factor ◽  
He Atom

The atomic properties have been studied for He-like ions (He atom, Li+, Be2+ and B3+ions). These properties included, the atomic form factor f(S), electron density at the nucleus , nuclear magnetic shielding constant and diamagnetic susceptibility ,which are very important in the study of physical properties of the atoms and ions. For these purpose two types of the wave functions applied are used, the Hartree-Fock (HF) waves function (uncorrelated) and the Configuration interaction (CI) wave function (correlated). All the results and the behaviors obtained in this work have been discussed, interpreted and compared with those previously obtained.

AN INVESTIGATION ON SHAPE EVOLUTION OF Ti ISOTOPES WITH HARTREE–FOCK–BOGOLIUBOV THEORY

2012 ◽  
Vol 27 (28) ◽  
pp. 1250162 ◽  
Author(s):  
TUNCAY BAYRAM
Keyword(s):  
Potential Energy ◽  
Single Particle ◽  
Potential Energy Curves ◽  
Shape Evolution ◽  
Shape Transition ◽  
Hartree Fock ◽  
Bogoliubov Theory ◽  
Unstable Nuclei

Constrained Hartree–Fock–Bogoliubov theory with SLy4 and SLy5 Skyrme forces is used to investigate the shape transition between spherical and γ-unstable nuclei in 38–66 Ti . By examining potential energy curves and neutron single-particle levels of even–even Ti isotopes, 46,52,60 Ti are suggested as possible candidates of the nuclei with E(5) symmetry.

Sign in / Sign up

Export Citation Format

Share Document