In:
Zeitschrift für Naturforschung A, Walter de Gruyter GmbH, Vol. 27, No. 5 ( 1972-5-1), p. 843-849
Abstract:
Starting from a set of Slater-type atomic orbitals with seven s-, four p-, one d- and one f-type functions the total wavefunction is constructed by a C I-calculation. The highest degree of the secular equation is 84 for Li ( 2 S) and 142 for Li - ( 1 S). By diagonalizing the first-order density matrices approximate natural orbitals are obtained. These are analysed and used again in a further C I-calculation. The best values for the electron-affinity are 0.572 eV and 0.614 eV. For the latter value only the correlaton energy of the L-shell of Li - is considered
Type of Medium:
Online Resource
ISSN:
1865-7109
,
0932-0784
DOI:
10.1515/zna-1972-0521
Language:
English
Publisher:
Walter de Gruyter GmbH
Publication Date:
1972
detail.hit.zdb_id:
2079610-9
detail.hit.zdb_id:
124634-3
detail.hit.zdb_id:
124633-1
detail.hit.zdb_id:
2767412-5
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