Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
10 (1976), S. 799-809
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:
Matrix elements of the Runge-Lenz vector A are presented for those linear combinations of degenerate hydrogenic functions often referred to as hybrid orbitals. The uncertainties in the components of A for each type of wave-function are related to the distribution of classical Kepler orbits corresponding to each function. Matrix elements of A with respect to radially nodeless Slater functions are presented, as these functions are often used as a basis set in atomic and molecular calculations. The properties of A for a piecewise Coulombic central field are discussed in relation to the description of penetrating orbits in the old quantum theory. Simultaneous eigenfunctions of A and the Hamiltonian cannot be chosen for the piecewise Coulombic field because of a discontinuity in the radial derivative of the potential energy.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560100511
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