Mathematical Techniques in Molecular Calculations Using Slater Orbitals
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چکیده
In this Review we show several mathematical techniques that can be used in molecular calculations using Slater orbitals, like the transformation of the Hamiltonian, derivatives of spherical harmonics with respect to the angles, and angular transformations. We treat several kinds of integrals in detail: the exchange, Coulomb and hybrid repulsion and exchange correlated integrals, and the three-center nuclear attraction ones. The Molecular Orbital (MO) wave function is compared with the elliptical one. It is discussed how MO wave functions using Slater orbitals can be extended to Configuration Interaction and Hylleraas-Configuration Interaction calculations. Finally, some CI calculations on Hydrogen molecule using these techniques are shown.
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تاریخ انتشار 2007