Rosanna Bonaccorsi, Carlo Petrongolo, Eolo Scrocco, Jacopo Tomasi
Abstract
The ground-state wavefunctions for NO2− and OF2 are obtained by using the free-atom-ζ double-ζ STO set in the LCAO SCF MO approximation. Comparisons are made with the corresponding minimal STO set SCF wavefunctions and, for OF2, also with a Gaussian set SCF wavefunction.
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The ground-state wavefunctions for NO2− and OF2 are obtained by using the free-atom-ζ double-ζ STO set in the LCAO SCF MO approximation. Comparisons are made with the corresponding minimal STO set SCF wavefunctions and, for OF2, also with a Gaussian set SCF wavefunction.
Key concepts: Linear combination of atomic orbitals, Wave function, Chemistry, Gaussian, Basis set, Atom (system on chip), Atomic physics, Ground state