Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 985, Issue -, Pages 46-52Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2012.01.037
Keywords
Fullerenes; Ab initio methods; Relativistic calculations
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Funding
- Russian Foundation for Basic Research [10-03-00152]
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The geometry optimization of the neutral molecules An@C-28 (An = Th - Md) was carried out using the DFT based Dmol(3) method. For the calculations of electronic structure of these complexes we used the fully relativistic discrete variational method (RDV). The systems containing Th, Pa, U, Np and Pu have considerable energetic stability. It was found, that the 5f-orbitals contribution to chemical bonding is close to that of the 6d-states for the first half of An@C-28 row. The effective charges on the atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol(3). (C) 2012 Elsevier B.V. All rights reserved.
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