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Topology effects on local electronic properties and on the conductance of molecular structures

✍ Scribed by A Latgé; D.C Marcucci; M.V Tovar Costa


Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
176 KB
Volume
13
Category
Article
ISSN
1386-9477

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The topological properties of the electron density and the properties of a n atom in a molecule are calculated by means of second-order Mgller-Plesset perturbation theory (MP2) and compared with the results of configuration interaction calculations (CI2) which include all single and double substitut