A Simple Hartree SCF Calculation on a One-Dimensional Model of the He Atom
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A Simple Hartree SCF Calculation on a One-Dimensional Model of the He AtomAutoria
Tutor/Supervisor
Rajadell Viciano, FernandoTutor/Supervisor; Universitat.Departament
Universitat Jaume I. Departament Química Física i AnalíticaData de publicació
2016-09-22Editor
Universitat Jaume IResum
It has been noted that it is difficult for undergraduates to come to grips with the
fundamentals of quantum theory. Undoubtedly, this difficulty is related to the fact that there
are not very many examples of ... [+]
It has been noted that it is difficult for undergraduates to come to grips with the
fundamentals of quantum theory. Undoubtedly, this difficulty is related to the fact that there
are not very many examples of meaningful quantum calculations that can be performed by
undergraduates.
The use of a computer in undergraduate physics courses opens the door to a large number of
instructive problems which were once precluded due to the necessity of numerical analysis.
Once such example for elementary quantum mechanics is the problem of a bound system of
more than two particles which may be solved by the method of the self-consistent field(SCF).
In this case, am important technique for teaching introductory wave mechanics is provided by
the numerical calculation of stationary state solution of the Schrodinger equation. Realistic
problems in wave mechanics that do not require sophisticated computer techniques are very
valuable for the instruction of undergraduates. In the central-field model for atoms, the
calculation of electron states reduces to the solution of a one-dimensional differential equation
whose numerical solutions are no more difficult to obtain than those for a finite square well. A
method used by the student is discussed in this work for the calculation of the electron wave
functions in a central-field potential. By working this problem, it is obtained meaningful results
that give them insight into the theory of atomic structure. Results of this experience are
included, and possibilities of extending this example are discussed. [-]
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Treball Final de Grau en Química. Codi: QU0943. Curs: 2015/2016
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- Grau en Química [265]