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Basis Sets for Heavy Atoms

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Basis Sets in Computational Chemistry

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 107))

Abstract

There has been an increasing interest in the understanding of the chemistry of heavy atoms such as the transition d-metal, lanthanides, and actinide elements because of their potential application in science. In this context, the geometries, electronics structures, spectroscopic data (such as NMR parameters, IR and Raman vibrational modes), and the kinetics and thermodynamics of several processes are important molecular descriptors to be evaluated theoretically and assist the experimentalists in the search for new molecular complexes. Moreover, when heavy atoms are present in the compounds, there is an intrinsic difficulty in the theoretical prediction of molecular properties with satisfactory accuracy. This is mainly due to the incompleteness of the basis set used for these heavy atoms and, in most cases, the relativistic effects. Thus, this chapter addresses the basis sets for heavy elements with a focus on the understanding of transition d-metal with the potential biological application.

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Acknowledgements

The authors would like to thank the PIBIC-CNPq and the Brazilian agency FAPERJ (E-26/200.934/2018 – BOLSA). HFDS also than CNPq and FAPEMIG for the continuing support to NEQC-UFJF laboratory. This study was financed in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - Brasil (CAPES) - Finance Code 001.

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  1. NQTCM: Núcleo de Química Teórica e Computacional de Macaé, Polo Ajuda, Universidade Federal do Rio de Janeiro, Campus UFRJ-Macaé, 27.971-525, Macaé, RJ, Brasil

    Diego Fernando da Silva Paschoal, Mariana da Silva Gomes & Larissa Pereira Nogueira Machado

  2. NEQC: Núcleo de Estudos em Química Computacional, Departamento de Química – ICE, Universidade Federal de Juiz de Fora, Campus Universitário, 36.036-900, Juiz de Fora, MG, Brasil

    Hélio Ferreira Dos Santos

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  1. Diego Fernando da Silva Paschoal
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  2. Mariana da Silva Gomes
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  4. Hélio Ferreira Dos Santos
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Correspondence to Diego Fernando da Silva Paschoal .

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  1. Department of Chemistry, University of California, Irvine, CA, USA

    Eva Perlt

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Paschoal, D.F.d., Gomes, M.d., Machado, L.P.N., Dos Santos, H.F. (2021). Basis Sets for Heavy Atoms. In: Perlt, E. (eds) Basis Sets in Computational Chemistry. Lecture Notes in Chemistry, vol 107. Springer, Cham. https://doi.org/10.1007/978-3-030-67262-1_7

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