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Please use this identifier to cite or link to this item: http://nbn-resolving.de/urn:nbn:de:hebis:34-2008100824384

Title: Calculations of the polycentric linear molecule H^2+_3 with the finite element method
Authors: Hackel, SiegfriedHeinemann, DirkKolb, DietmarFricke, Burkhard
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1993
Citation: In: Chemical physics letters. - Amsterdam : North-Holland Publ. Co., 206.1993, S. 91-95
Abstract: A fully numerical two-dimensional solution of the Schrödinger equation is presented for the linear polyatomic molecule H^2+_3 using the finite element method (FEM). The Coulomb singularities at the nuclei are rectified by using both a condensed element distribution around the singularities and special elements. The accuracy of the results for the 1\sigma and 2\sigma orbitals is of the order of 10^-7 au.
URI: urn:nbn:de:hebis:34-2008100824384
ISSN: 0009-2614
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