Eective orbital potentials for second row{hydrides (XHn)

DARIO M. MITNIK; JORGE E. MIRAGLIA; ALEJANDRA M.P. MENDEZ

Buenos Aires

Congreso; Molecular Electronic Structure MESBA 2016; 2016

IAFE

XHn are calculated by using the depurated invertedmethod (dim). This method, previouslyapplied to atomic calculations [1] allows to obtainsimple analytical effective potentials whichreproduce Hartree?Fock energies and wavefunctionswith an excellent degree of accuracy. TheDIM method consists, first, in the direct inversionof the Schrodinger equation, producing alocal and central potential. The second part of the method requires a further refinement of the efective charges, leading to the depurated inverted charges. This procedureconsists in the elimination of the polesand divergences (generated by the nodes and exponentialdecay of the wavefunctions), the impositionof the correct boundary conditions, anda further optimization.