IAFE   05512
INSTITUTO DE ASTRONOMIA Y FISICA DEL ESPACIO
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Depurated Inversion Method for effective molecular potentials
Autor/es:
A.M.P. MENDEZ; D.M. MITNIK; J.E. MIRAGLIA
Lugar:
Metz
Reunión:
Conferencia; Molecular Electronic Structure" Conference MESM 2018; 2018
Institución organizadora:
Universite de Lorraine
Resumen:
The depurated invertion method (DIM) [1]{ early applied to obtain eective atomic poten-tials { is implemented here for molecular sys-tems. The method relies on the inversion of aKohn{Sham{type equation, in which the ener-gies and orbitals are taken from an independentcalculation. In this case, the molecular orbitals,described as linear combinations of atomic or-bitals, are obtained using Gaussian{type basissets in the Hartree{Fock squeme.In a previous work [2] we analized the un-physical features arising from the inversion pro-cedure, due to the nodes and the exponentialdecay of the one{electron wavefunctions. In ad-dition to them, the inversion of Gaussian{basis{set electron orbitals shows further artifacts, con-sisting in oscillations near the origin as well as inthe asymptotic region. It was suggested [3] thatthe structure of these oscillation proles are de-termined almost entirely by the basis sets usedfor computing the molecular structure. By char-acterizing the spurious oscillation proles corre-sponding to the basis sets, most of the oscilla-tions are removed and the depurated method isimplemented.The DIM has been implemented for severalmolecules. The direct inversion of the 2a1 or-bital of the ground state of CH4 obtained withthe HF method is shown in Fig. 1 with dashedline. Direct inversion of the orbitals given byMoccia [4] (OCE) are also drawn for compari-son. The artifacts generated by the incompletebasis set are carefully discarted and the cor-rect physical behaviour is imposed to the DIMcharge, displayed with solid line.The eective molecular potentials obtainedwith this method are employed to compute inel-lastic processes within the rst order perturba-tion theory. Comparisons with pseudo poten-tials are analyzed as well.