✦ LIBER ✦

Calculations of the polycentric linear molecule H32+ with the finite element method

✍ Scribed by S. Hackel; D. Heinemann; D. Kolb; B. Fricke

Book ID: 103032321
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 410 KB
Volume: 206
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85522-p

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✦ Synopsis

A fully numerical two-dimensional solution of the Schriklinger equation is presented for the linear polyatomic molecule Hi+ using the ftite 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 lo and 20 orbitak is of the order of IO-' au.

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