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On the Truncation of Systems with Non-Summable Interactions

✍ Scribed by S. Friedli; B. N. B. de Lima


Publisher
Springer
Year
2006
Tongue
English
Weight
191 KB
Volume
122
Category
Article
ISSN
0022-4715

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We have performed all electron Hartree-Fock gradient calculations and geometry optimizations on systems composed of one to three palladium atoms and: CH3 cation and anion, C2H4, C2Hs, C2H3NH2, C4H4, NH3, and (NH,) + (C2H4). Several basis set considerations are discussed and the binding energies of P