ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The Schrödinger equation for the scattering of an electron by a hydrogen molecule is solved by the finite element method, in spherical coordinates, using fifth-order Hermite interpolating polynomials. The computational method is quite similar to the work of Shertzer and Botero [Phys. Rev. A 49, 3673 (1994), and references therein]. However, to study large systems, an effective one-particle dynamical equation is defined, unlike the procedure of Shertzer and Botero. To illustrate the basic computational procedure, a model electron-H2 interaction potential (static+exchange+polarization) is constructed and the K-matrix is calculated. A novel feature of the present method is the procedure for extracting the partial-wave amplitudes at a value of r, the size of which is fixed by the range of nonlocal potentials in the problem, and then propagating the scattering amplitudes out to an effective infinity where the converged K-matrix is determined. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 591-600, 1997
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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