All electron fully relativistic Dirac-Fock calculation for darmstadtium carbide using prolapse free basis set
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2007-06-08
Autores
de Macedo, Luiz Guilherme M.
Sambrano, Julio R.
de Souza, Aguinaldo R.
Borin, Antonio Carlos
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Elsevier B.V.
Resumo
For the first time, ab inito all electron fully relativistic and correlated Dirac-Fock calculations with prolapse free basis set are reported for a Super Heavy Element. We investigated the relativistic effects on bonding and on some spectroscopic constants for the darmstadtium carbide and our results at DF/CCSD(T) with a prolapse free basis set suggest for R-e, omega(e) and D-e the values of 174 pm, 1114 cm(-1) and 7.29 eV, respectively. These values are very similar to the values for PtC found on literature. It was also found that prolapse free basis set may be important to estimate the dissociation energy using Relativistic 4-components correlated methods. (c) 2007 ELsevier B.V. All rights reserved.
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Chemical Physics Letters. Amsterdam: Elsevier B.V., v. 440, n. 4-6, p. 367-371, 2007.