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Title: Finite element method for the accurate solution of diatomic molecules
Authors: Heinemann, DirkFricke, BurkhardKolb, Dietmar
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1989
Citation: In: Numerical Determination of the electronic structure of atoms, diatomic and polyatomic molecules. - Dordrecht [u.a.] : Kluwer, 1989, S. 275 - 282
Abstract: We present the Finite-Element-Method (FEM) in its application to quantum mechanical problems solving for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations of molecules like N_2 and C0 have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10_-8 a.u., which is demonstrated for N_2.
URI: urn:nbn:de:hebis:34-2008091023593
ISBN: 0-7923-0170-6
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