Oxygen Monofluoride (OF,2π): Hartree–Fock Wavefunction, Binding Energy, Ionization Potential, Electron Affinity, Dipole and Quadrupole Moments, and Spectroscopic Constants. A Comparison of Theoretical and Experimental Results

1970 ◽  
Vol 53 (6) ◽  
pp. 2469-2478 ◽  
Author(s):  
P. A. G. O'Hare ◽  
Arnold C. Wahl
Keyword(s):  
Binding Energy ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Experimental Results ◽  
Spectroscopic Constants ◽  
Quadrupole Moments ◽  
Hartree Fock

Transition Energies of Ytterbium (Z=70)

2011 ◽  
Vol 66 (8-9) ◽  
pp. 543-551 ◽  
Author(s):  
Betül Karaçoban ◽  
Leyla Özdemir
Keyword(s):  
Ionization Potential ◽  
Electron Affinity ◽  
Excitation Energies ◽  
Transition Energies ◽  
Hartree Fock ◽  
Lanthanide Series

Abstract Transition energies of neutral ytterbium (Yb I, Z = 70, belonging to the lanthanide series), including ionization potential, excitation energies, and electron affinity are calculated by the multiconfiguration Hartree-Fock (MCHF) method within the framework of the Breit-Pauli Hamiltonian and the relativistic Hartree-Fock (HFR) method. Ionization potential and excitation energies of Yb II and Yb III are also reported. The obtained results have been compared with other works.

Cluster Model Theoretical Study of the Interaction and Penetration of F on a Si Surface

1984 ◽  
Vol 38 ◽  
Author(s):  
Paul S. Bagus
Keyword(s):  
Binding Energy ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Cluster Model ◽  
Theoretical Study ◽  
Negative Charge ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Rate Limiting ◽  
Proper Account

AbstractThe interaction of fluorine with a three-fold open site of the Si(111) surface has been examined using a cluster model. The site considered is taken as representative of one where penetration of the surface may occur. New analyses are used to show that the interaction is ionic with F having essentially a full negative charge for all distances near the surface, both above and below. The bonding is shown to be almost entirely electrostatic between the polarized charges of the positive Si surface and F-. The F-Si binding energy is estimated taking proper account of the electron affinity of F and the ionization potential, work function, of Si. When this is done, it is shown that there is no barrier for the penetration of the Si surface by F; hence, this penetration should not be a rate limiting step in the F-Si etching reaction.

EVOLUTION OF DEFORMATIONS IN SD AND PF SHELL NUCLEI

2006 ◽  
Vol 15 (08) ◽  
pp. 1779-1788
Author(s):  
XIAN-RONG ZHOU ◽  
H. SAGAWA ◽  
XI-ZHEN ZHANG
Keyword(s):  
Mass Number ◽  
Nuclear Deformation ◽  
Quadrupole Moments ◽  
Many Body ◽  
Hartree Fock ◽  
Pairing Correlations ◽  
Many Body Systems ◽  
Pf Shell ◽  
Vibration Coupling ◽  
Hf Calculations

In the frame of deformed Skyrme Hartree-Fock (HF) model with pairing correlations, the strong mass number dependence of quadrupole deformations in sd and pf shell nuclei with mass A =(16 ~ 56) is studied as a clear manifestation of the evolution of nuclear deformation in nuclear many-body systems. The competition between the deformation driving particle-vibration coupling and the shell structure is shown by a systematic study on the ratios of the protons to neutrons quadrupole moments in nuclei with T =| T z|=1. The mass number dependence of deformations obtained by deformed HF calculations is compared with the results of shell model and experimental data.

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