ISSN:
0020-7608
Keywords:
very precise eigenvalues
;
very accurate grid method
;
general solution for Schrödinger equations
;
rapidly convergent treatment for helium eigenvalues
;
superconvergence
;
optimization of grids
;
treatment of continuum
;
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An extension to the theory of Schrödinger 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 “superconvergent” calculations. In the case of the helium ground state, E=-2.90372437703411987 Eh 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 “superconvergent” calculations will be more pronounced than in the case of helium. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1065-1078, 1997
Additional Material:
9 Tab.
Type of Medium:
Electronic Resource
