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:
We have used a recently proposed method allowing a direct calculation of the total energy and of the charge density of a crystal to determine the equilibrium lattice parameter, the cohesive energy, and the bulk modulus of MgO and CaO. The results that we have obtained are compared with those of a variety of band-structure calculations as well as with the experimental data. © 1994 John Wiley & Sons, Inc.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520424
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