ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
In this paper a variational principle proposed by Hall [1] is shown to be a minimum principle for coulombic systems. Into this principle it is possible to admit a larger class of trial wave functions than is possible in the conventional variational treatment, including wave functions with discontinuities. It is further shown that the upper bounds given by this treatment are always at least as good as that given by the Rayleigh-Ritz method.The theory is then applied to the hydrogen atom and upper bounds to the energy are calculated for various “cutoff” wave functions. It is usually possible to define an optimum “cut off” distance which minimizes the upper bound.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560030205
