CALCULATIONS OF THE POLYCENTRIC LINEAR MOLECULE H-3(2-ELEMENT METHOD() WITH THE FINITE)

Authors
HACKEL S HEINEMANN D KOLB D FRICKE B
Citation
S. Hackel et al., CALCULATIONS OF THE POLYCENTRIC LINEAR MOLECULE H-3(2-ELEMENT METHOD() WITH THE FINITE), Chemical physics letters, 206(1-4), 1993, pp. 91-95
Citations number
18
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
206
Issue
1-4
Year of publication
1993
Pages
91 - 95
Database
ISI
SICI code
0009-2614(1993)206:1-4<91:COTPLM>2.0.ZU;2-Z
Abstract
A fully numerical two-dimensional solution of the Schrodinger equation is presented for the linear polyatomic molecule H-3(2+) using the fin ite element method (FEM). The Coulomb singularities at the nuclei are rectified by using both a condensed element distribution around the si ngularities and special elements. The accuracy of the results for the 1sigma and 2sigma orbitals is of the order of 10(-7) au.