Third-order Douglas–Kroll self-consistent field energies for the neutral atoms H to Uuo

2009 ◽  
Vol 130 (7) ◽  
pp. 074306 ◽  
Author(s):  
Shiro L. Saito
Keyword(s):  
Neutral Atoms ◽  
Third Order ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Electron–nuclear cusp check for self-consistent field wave functions for the neutral atoms from helium to uranium

1986 ◽  
Vol 64 (10) ◽  
pp. 1351-1352 ◽  
Author(s):  
William M. Westgate ◽  
Albert D. Byrne ◽  
Vedene H. Smith Jr. ◽  
Alfredo M. Simas
Keyword(s):  
Electron Density ◽  
Wave Functions ◽  
Neutral Atoms ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

The values of the electron density ρ(0), its derivative at the nucleus ρ′(0), and the electron (e)–nuclear (n) cusp ratio Cen = –ρ′(0)/2Zρ(0) are evaluated for the popular self-consistent field functions of Clementi and Roetti (helium to xenon) and McLean and McLean (cesium to uranium). The Cen's for these functions exhibit deviations from the exact value of one.

Some Hartree–Fock Results for (3d + 4s)q+1 Configurations

1971 ◽  
Vol 49 (9) ◽  
pp. 1205-1210 ◽  
Author(s):  
Charlotte Froese Fischer
Keyword(s):  
Matrix Element ◽  
Average Energy ◽  
Interaction Matrix ◽  
Neutral Atoms ◽  
Radial Functions ◽  
Interaction Matrix Element ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Self-consistent field calculations have been performed in three different ways for the average energy of the configurations 3dq−14s2, 3dq4s, and 3dq+1, q = 2,3,..., 9 of the neutral atoms scandium to nickel. The calculations differ in the way the radial functions depend on the configuration. Parameters which enter into the interaction matrix for states of these configurations are reported. It is shown that the lack of orthogonality of an orbital from one configuration with that of another may alter the interaction matrix element significantly, and that the parameters for radial functions independent of the configuration are significantly different from those that depend on the configuration.

Wave functions for negative ions of sodium and potassium

1938 ◽  
Vol 34 (4) ◽  
pp. 550-558 ◽  
Author(s):  
D. R. Hartree ◽  
W. Hartree
Keyword(s):  
Cross Sections ◽  
Negative Ions ◽  
Wave Functions ◽  
The Self ◽  
Neutral Atoms ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Sodium And Potassium

Solutions of Fock's equation for the self-consistent field with exchange have been carried out for the negative ions Na−, K−. The results indicate that these negative ions can certainly exist; and calculations of the energy values, and estimates of the errors of these values, indicate that these ions are probably stable and not liable to autoionization.The wave functions for these negative ions are required in calculating atomic cross-sections for the capture of electrons by the neutral atoms.

Erratum: Electron–nuclear cusp check for self-consistent field wave functions for the neutral atoms from helium to uranium

1989 ◽  
Vol 67 (5) ◽  
pp. 543-543 ◽  
Author(s):  
William M. Westgate ◽  
Albert D. Byrne ◽  
Vedene H. Smith Jr. ◽  
Alfredo M. Simas
Keyword(s):  
Wave Functions ◽  
Neutral Atoms ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-515-C2-516
Author(s):  
H. Agren ◽  
L. G.M. Pettersson ◽  
V. Carravetta ◽  
Y. Luo ◽  
L. Yang ◽  
...  
Keyword(s):  
Emission Spectra ◽  
X Ray ◽  
Consistent Field ◽  
Self Consistent ◽  
Surface Adsorbates ◽  
Self Consistent Field
Sign in / Sign up

Export Citation Format

Share Document