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New numerical approaches to the solution of the N-well Schrödinger equation (1989)

Wierzbicki, Andrzej ; Bowman, Joel M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 35 (1989), S. 297-303

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Two new numerical methods for solving the Schrödinger equation for an N-well periodic potential are presented. One is a diagonalization method based on Floquet-Bloch formalism, and the other is a renormalized Numerov-Cooley method with periodic boundary conditions. The numerical superiority of these methods over the standard diagonalization technique is demonstrated. The methods are illustrated by applications to internal rotation.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560350206

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