RELATED UPPER AND LOWER BOUNDS TO ATOMIC BINDING-ENERGIES

Citation
Cc. Tai et al., RELATED UPPER AND LOWER BOUNDS TO ATOMIC BINDING-ENERGIES, International journal of quantum chemistry, 46(6), 1993, pp. 675-688
Citations number
22
Categorie Soggetti
Chemistry Physical
ISSN journal
00207608
Volume
46
Issue
6
Year of publication
1993
Pages
675 - 688
Database
ISI
SICI code
0020-7608(1993)46:6<675:RUALBT>2.0.ZU;2-8
Abstract
The method proposed by Singh for the calculation of lower bounds to at omic binding energies has been generalized to encompass upper bounds a s well. The result is a pair of related matrix eigenvalue problems, co nstructed from similar sets of basic matrix elements, with the solutio n of one yielding the lower bound. and of the other, the upper bound. The upper bounds are identical to those calculated by the Rayleigh-Rit z method, which can be useful when the inversion of thy normalization matrix is ill-conditioned. The lower bounds are comparable with the be st available in the literature.