It is shown numerically that to a reasonably good accuracy, the isolectronic changes in total Hartree-Fock energy of atomic systems can be predicted, in terms of the energy ratio between the adjacent members in a given isoelectronic series, simply as a function of atomic numbers
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They a...
Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 element...
A new transition state (ZTS) based on intermediate atomic numbers is proposed for the calculation of...
Using the available energy-density relationships for atomic systems, it is hown that within an isoel...
A comparison is made of the ratio of the total energy of neutral atom to that of the monopositive io...
Using the well known relationships for the isoelectronic changes in the total Hartree-Fock energy, n...
Author Institution: IBM Research Laboratory“The Hartree-Fock functions have been obtained for the is...
Constancy of the second differences in Hartree-Fock SCF energies within an isoelectronic series is s...
Following a previous paper on the 3d series, specific-mass isotope shifts are computed, by means of ...
Z-transition state calculations based on the Levy equation suggest that the isoelectronic changes in...
A historical review of the early development of Hartree-Fock and Multiconfiguration Hartree-Fock the...
A Z-transition state (ZTS) method based on nonintegral nuclear charges is tested numerically for cal...
The atomic properties are important to describe of the dynamics in atoms for the two-electron ato...
Atomic structure calculations were performed for properties such as energy levels, binding energies,...
When using quantum chemistry techniques to calculate the energetics of bulk crystals, there is a nee...
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They a...
Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 element...
A new transition state (ZTS) based on intermediate atomic numbers is proposed for the calculation of...
Using the available energy-density relationships for atomic systems, it is hown that within an isoel...
A comparison is made of the ratio of the total energy of neutral atom to that of the monopositive io...
Using the well known relationships for the isoelectronic changes in the total Hartree-Fock energy, n...
Author Institution: IBM Research Laboratory“The Hartree-Fock functions have been obtained for the is...
Constancy of the second differences in Hartree-Fock SCF energies within an isoelectronic series is s...
Following a previous paper on the 3d series, specific-mass isotope shifts are computed, by means of ...
Z-transition state calculations based on the Levy equation suggest that the isoelectronic changes in...
A historical review of the early development of Hartree-Fock and Multiconfiguration Hartree-Fock the...
A Z-transition state (ZTS) method based on nonintegral nuclear charges is tested numerically for cal...
The atomic properties are important to describe of the dynamics in atoms for the two-electron ato...
Atomic structure calculations were performed for properties such as energy levels, binding energies,...
When using quantum chemistry techniques to calculate the energetics of bulk crystals, there is a nee...
New local functionals for the kinetic and Hartree-Fock exchange energy of atoms are proposed. They a...
Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 element...
A new transition state (ZTS) based on intermediate atomic numbers is proposed for the calculation of...
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