Atomic and Molecular Calculations with the Pseudopotential Method. I. The Binding Energy and Equilibrium Internuclear Distance of the Na2Molecule

1966 ◽  
Vol 45 (8) ◽  
pp. 2898-2912 ◽  
Author(s):  
Levente Szasz ◽  
George McGinn
Keyword(s):  
Binding Energy ◽  
Internuclear Distance ◽  
Pseudopotential Method ◽  
Equilibrium Internuclear Distance ◽  
Molecular Calculations

Pseudopotentials for second row atoms. Abinitio molecular calculations on PH3, H2S, and HCl

1985 ◽  
Vol 63 (7) ◽  
pp. 1922-1924 ◽  
Author(s):  
Rezső Gáspár ◽  
Rezső Gáspár Jr.
Keyword(s):  
Dipole Moments ◽  
Substantial Reduction ◽  
Binding Energies ◽  
Force Constants ◽  
Ionization Potentials ◽  
Basis Set ◽  
Pseudopotential Method ◽  
Bond Angles ◽  
Bond Lengths ◽  
Molecular Calculations

Gaussian nonlocal pseudopotentials are introduced for the simplification of the description of second row elements. Pseudopotential parameters for P, S, and Cl are presented. The pseudopotential method is applied to HCl, H2S, and PH3. Substantial reduction in the dimension of the orbital basis set is achieved. Results on total valence energies, binding energies, ionization potentials, force constants, equilibrium bond angles, bond lengths, and dipole moments are presented and compared to experiment as well as to the results of calculations with other methods.

“Molecular Properties” in Intense Magnetic Field

1979 ◽  
Vol 34 (6) ◽  
pp. 782-784
Author(s):  
U. Chandra Singh ◽  
V. K. Kelkar
Keyword(s):  
Magnetic Field ◽  
Hydrogen Atom ◽  
Binding Energy ◽  
Magnetic Fields ◽  
Internuclear Distance ◽  
Magnetic Pressure ◽  
Molecular Properties ◽  
Cyclotron Radius ◽  
Intense Magnetic Field ◽  
Simple Lcao

Abstract The simple LCAO method has been used to find the effect of intense magnetic fields on the internuclear distance and the binding energy of the H2+ ion. The Spruch functions of the Hydrogen atom have been chosen as the basis. The results show that the magnetic pressure greatly affects the internuclear distance and the bonding energy. Req and Ebind as a function of α, the classical cyclotron radius of the electron, are given.

Structure and Positron Characteristics of Basic Open Volume Defects in Zirconia

2008 ◽  
Vol 607 ◽  
pp. 125-127 ◽  
Author(s):  
Oksana Melikhova ◽  
Jan Kuriplach ◽  
Jakub Čížek ◽  
Ivan Procházka ◽  
Gerhard Brauer
Keyword(s):  
Binding Energy ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Positron Lifetime ◽  
Theoretical Study ◽  
Yttria Stabilized Zirconia ◽  
Pseudopotential Method ◽  
Stabilized Zirconia ◽  
Self Consistent

In this contribution we report on the theoretical study of basic vacancy-like defects in cubic zirconia and yttria stabilized zirconia. In particular, we concentrate on oxygen vacancy, zirconium vacancy and oxygen vacancy – yttrium complex. Relaxed atomic configurations of studied defects are obtained by means of an ab initio pseudopotential method within the supercell approach. Positron characteristics, like positron lifetime and binding energy to defects, are calculated using self-consistent electron densities and potentials taken from ab initio calculations.

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