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MORA, A. C.. Geração de Conjuntos de Funções de Base Gaussianos para Metais de Transição do Sc Zn a partir do Método da Coordenada Geradora Polinomial. 2016. 82 f. Tese (Doutorado em Química – Fisico Química) – Instituto de Química de São Carlos (IQSC/USP), São Carlos – SP. Gaussian basis set functions have been constructed for the atoms of the first row of the transition metals from Sc to Zn. These basis sets were built by means of the Generator Coordinate Hartree-Fock (GCHF) method based on a polynomial expansion of degree 3 for the discretization of the Grifin-Wheler-Hartree-Fock equations. In this procedure, the equations were discretized through a mesh which is not equally spaced for each one of the orbital symmetries required to describe the atoms studied in this work, differently from the original method, in which the mesh is equally spaced for all symmetries. At first, it was generated a minimal basis set consisting of 23s17p13d primitive functions. Starting with this pattern set was construted a set of 7Z quality in the valence and then, this one was enriched with polarization functions classified as: 2f1g, 3f2g y 3f2g1h, which originated 3 sets of basis functions namely: pGCHF-7Z-2f1g, pGCHF-7Z-3f2g y pGCHF-7Z-3f2g1h. Hartree–Fock energies for the atoms Sc-Zn were calculated with our basis sets, for the two electronic states with the lowest energy and compared with values of numerical energy. The maximum error presented for the results was 1.02mH, showing the ability of this polynomial expansion to create accurate basis sets for atoms of third-rows transition metals. Density Functional Theory (DFT) calculations using a set of nine functionals were realized with our basis sets. The total electronic energy and properties such as: optimized geometries, bond distances and vibrational frequencies were calculated for a set of molecules (hydrides, dichlorides, dimers, trimmers and oxides). The obtained values were compared with theoretical values obtained with calculations using the basis set cc-pVnZ and with some experimental values found in the literature. The outcomes showed that reference values of the total electronic can be reproduced by ours basis sets, although ours have a less degree of polarization. Other molecular calculations yield results very close to experimental values and reference theorical values calculated with DFT/cc-pV5Z. The most important point to be mentioned here is that our generator coordinate basis sets require only a tiny fraction of the computational time when compared to DFT/cc-pV5Z calculations. Key-words: Polynomial Generator Coordinate, Transition Metal Bases, Gaussian Basis Sets. LISTA DE ILUSTRAÇÕES Figura 1 – Metodologia empregada no desenvolvimento de conjuntos de base através do método pGCHF. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40 Figura 2 – ∆Ωmin em função do número atômico Z, com w = s, p,d para uma base extendida de tamanho 23s17p13d. . . . . . . . . . . . . . . . . . . . . . . 68 Figura 3 – ∆Ω1 em função do número atômico Z, com w = s, p,d para uma base extendida de tamanho 23s17p13d. . . . . . . . . . . . . . . . . . . . . . . . . . 68 Figura 4 – ∆Ω2 em função do número atômico Z, com w = s, p,d para uma base extendida de tamanho 23s17p13d. . . . . . . . . . . . . . . . . . . . . . . . . . 69 Figura 5 – ∆Ω3 em função do número atômico Z, com w = s, p,d para uma base extendida de tamanho 23s17p13d. . . . . . . . . . . . . . . . . . . . . . . . . . 69 Figura 6 – Expoentes de Polarização 2f1g em função do número atômico Z, para o GBS pCGHF-7Z. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70 Figura 7 – Expoentes de Polarização 3f2g em função do número atômico Z, para o GBS pCGHF-7Z. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70 Figura 8 – Expoentes de Polarização 3f2g1h em função do número atômico Z, para o GBS pCGHF-7Z. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71 Figura 9 – Comparação dos expoentes de polarização -2 f 1g-gerados neste trabalho com os expoentes da base cc-pVTZ . . . . . . . . . . . . . . . . . . . . . . . . 72 Figura 10 – Comparação dos expoentes de Polarização -3 f 2g1hgerados neste trabalho com os expoentes da base cc-pVQZ . . . . . . . . . . . . . . . . . . . . . . 72 Figura 11 – Erro absoluto medio da energia eletronica total para HMTs obtidas com a base pGCHF−7Z−3 f 2g1h relativo as energias de referência cc− pV QZ e cc− pV 5Z . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74 Figura 12 – Tempo de cpu para HMT obtidos com diferentes funcionais com as bases cc-pV5Z e pCGHF-7Z-3f2g1h . . . . . . . . . . . . . . . . . . . . . . . . 76 Figura 13 – Tempo de cpu para HMT obtidos com diferentes funcionais com as bases cc-pV5Z e pCGHF-7Z-3f2g1h . . . . . . . . . . . . . . . . . . . . . . . . 76

Geração de conjuntos de funções de base Gaussianos para metais de transição do Sc - Zn a partir do método da coordenada geradora polinomial