Digitale Medien
Springer
Theoretical chemistry accounts
50 (1978), S. 49-65
ISSN:
1432-2234
Schlagwort(e):
Crystal orbital method
;
Lithium chain
;
Lithium hydride chain
;
(BeH2) x
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract Ab initio calculations on the linear lithium chain, the linear lithium hydride chain and a beryllium hydride polymer have been performed using the crystal orbital method. The influence of an increase of the basis set, an increase in the number of neighbors and an increase of the density ofk-points in the Brillouin zone on the calculated equilibrium geometries and band structures has been studied systematically. A proper description of the unit cell and the interaction between neighboring cells turned out to be most important. Energy bands were found to be extremely sensitive to any variation in the basis set applied.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00552494
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