ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
By expanding the atomic wave function in potential harmonics (PH) and generalized Laguerre functions (GLF), we derived the recurrence relation of the expansion coefficients and then performed calculations for four He-like three-body systems. In comparison with the complete set calculation (HHGLF), we find that the errors in eigenenergies introduced by the PHGLF scheme are approximately 0.00033, 0.00025, 0.00022, and 0.00021 au for the ground-state H-, He, Li+, and Be2+ systems, respectively, and that for excited states the error is slightly higher and decreases with the grand angular momentum. The present results indicate that the PHGLF scheme is such an efficient means to reduce the degeneracy of the hyperspherical harmonics (HH) for three-body problems that it can give more satisfactory results than can the HHGLF method with much smaller eigenmatrices. © 1995 John Wiley & Sons, Inc.
Zusätzliches Material:
2 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560550107
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