The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach

2001 ◽  
Vol 115 (6) ◽  
pp. 2393-2400 ◽  
Author(s):  
Tina D. Poulsen ◽  
Jacob Kongsted ◽  
Anders Osted ◽  
Peter R. Ogilby ◽  
Kurt V. Mikkelsen
Keyword(s):  
Wave Function ◽  
Molecular Mechanics ◽  
Function Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Localization of the 4f wave-function in cesium

1996 ◽  
Vol 74 (9-10) ◽  
pp. 565-567
Author(s):  
B. N. Onwuagba
Keyword(s):  
Wave Function ◽  
Field Potential ◽  
Local Spin Density Approximation ◽  
Energy Term ◽  
Radial Part ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Kinetic Energy Term ◽  
Insight Into

The local spin density approximation is used in the study of the localization of the 4f wave function in cesium, by superimposing the radial part of the kinetic-energy term on the self-consistent field potential VSCF(r). The results obtained show a collapsed 4f wave function in Cs+, but not in neutral Cs, which compares favourably with the previous findings and provide good insight into the understanding of the collapsed 4f wave function in cesium.

Atomic wave functions for gold and thallium

1955 ◽  
Vol 51 (3) ◽  
pp. 486-503 ◽  
Author(s):  
A. S. Douglas ◽  
D. R. Hartree ◽  
W. A. Runciman
Keyword(s):  
Wave Function ◽  
Absorption Edge ◽  
Radial Wave Function ◽  
Wave Functions ◽  
Radial Wave ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Independent Variable ◽  
Independent Calculation

Before the war, self-consistent field calculations for the Au+ ion had been carried out by W. Hartree but were left still unpublished at his death (see prefatory note in (5)). These results have been used by Brenner and Brown (1) in a relativistic calculation of the K-absorption edge for gold, and they were also used in obtaining initial estimates for the partial self-consistent field calculations for thallium of which results are given in §§3–5 of the present paper. In the meantime an independent calculation for Au+ has been carried out by Henry (6), and his results agree closely with those of W. Hartree. However, it still seems desirable to publish the latter, since they give directly the radial wave function P(nl; r) at exact values of r, whereas Henry used log r as independent variable, as had been done for similar calculations for Hg(4), and has tabulated r½P(nl; r) which is the natural dependent variable to use with log r as independent variable (2); in some applications it is more convenient to have the radial wave functions themselves.

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