A very accurate grid method for the solution of Schr�dinger equations: The helium ground state
| Autor: | F. T. Newman |
|---|---|
| Rok vydání: | 1997 |
| Předmět: |
Physics
Atoms in molecules Extrapolation chemistry.chemical_element Superconvergence Condensed Matter Physics Atomic and Molecular Physics and Optics Schrödinger equation symbols.namesake chemistry Quantum mechanics symbols Continuum (set theory) Physical and Theoretical Chemistry Ground state Eigenvalues and eigenvectors Helium |
| Zdroj: | International Journal of Quantum Chemistry. 63:1065-1078 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/(sici)1097-461x(1997)63:6<1065::aid-qua1>3.0.co;2-v |
| Popis: | An extension to the theory of Schroedinger equations has been made which enables the derivation of eigenvalues from a consideration of a very small part of geometric space. The concomitant unwanted continuum effects have been removed. The theory enables very convergent or {open_quotes}Superconvergent{close_quotes} calculations. In the case of the helium ground state, E = {minus}2.90372437703411987 E{sub h} was obtained from 251 terms. The result is comparable to that from the largest variation calculations so far carried out reinforced by extrapolation techniques. The theory is extensible to atoms and molecules irrespectively of the number of electrons or nuclear centers. In these cases, the advantage of {open_quotes}superconvergent{close_quotes} calculations will be more pronounced than in the case of helium. |
| Databáze: | OpenAIRE |
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