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Numerical calculations of collision frequency of molecules with DLA clusters

✍ Scribed by Rainer Hagenloch; Sheldon K Friedlander


Book ID
107787973
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
459 KB
Volume
133
Category
Article
ISSN
0021-9797

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A simplified LCAO-DFVLDA scheme for calculations of structure and electronic structure of large molecules, clusters, and solids is presented. Forces on the atoms are calculated in a semiempirical way considering the electronic states. The small computational effort of this treatment allows one to pe