ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A simple, “nearly free electron” model for the dihydrides of Be, Mg, Ca, Sr and Ba is investigated. To zeroth order the valence electrons are assumed to form a free gas. Effects of band structure are included in second-order pseudopotential perturbation theory. The stability of three probable crystal structures is investigated, and lattice parameters are calculated for two different choices of the pseudopotential.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560070404