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Atomic and Molecular Calculations of Physical and Chemical Properties

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Results of Calculations of Atomic Wave Functions

 By D. R. Hartree, F.R.S., 

Department of Mathematics, ManchesterUniversity.

 Computer Pioneers - Douglas Hartree

 I.Survey , and Self-consistent Fields fo r Cl- and Cu+.

 Received May 1, 1933

 1. Introduction. 

An approximation to the structure of a many-electron atom can be obtained by considering each electron to be a stationary state in the field of the nucleus and the Schrodinger charge distribution of the other electrons, and rather more than five years ago I gave a method of working out atomic structures based on this idea, and called the field of the nucleus and distribution of charge so obtained the “ self-consistent field.”*

https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.1933.0118 

https://sci-hub.se/https://royalsocietypublishing.org/doi/10.1098/rspa.1933.0118 

 

II.—Results for K+ and Cs+.

 Received October 21, 1933

  1. Introduction. 

In a recent paper* I presented the results of calculations of approximate wave functions of two atoms, based on the method of the <£ self-consistent field ”,f these calculations having been carried out to a fairly high degree of numerical accuracy (for work of tills kind) as regards both precision of the work and the approximation to the self-consistent field attained, in order that the results published should be quite dependable. I also gave a survey of the situation which led to such calculations being undertaken, and mentioned other atoms for which they were being made.

 

https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.1934.0017 

https://sci-hub.se/https://royalsocietypublishing.org/doi/10.1098/rspa.1934.0017 

 III—Results for Be, Ca and Hg

 Received November 30, 1934

  1—IntroductionIn two previous papers,* results of calculations of approximate atomic fields and wave functions, carried out to a fairly high degree of numerical accuracy by the method of the “ self-consistent field,”f have been pre­sented. This paper gives similar results for the normal states of three other atoms, namely, Be, Ca, and Hg, both neutral and doubly ionized.

https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.1935.0058 

 https://sci-hub.se/https://doi.org/10.1098/rspa.1935.0058

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