Question

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3. The variational method can be extended taking as a test function, a linear combination of atomic state functions for N electrons, in the potential q nuclei; this is : 6(1, 2, 3, ...,N) = -0,2;(1,2,3,..., N) where (1,2,3,...,N) represents the molecular state and 2(1,2,3,...,N) represents the atomic states of N electrons respectively and are orthogonal. The coefficients Care parameters to be determined. o functions are required to satisfy orthonormalization conditions. A) Construct the function FC), which must be used in the variational method. B) Show that the conditions F = 0 leads to a homogeneous system of alge braic equations in the parameters and the energy. C) Mention schematically and qualitatively the way forward to solve the ho- mogeneous system of equations and how to determine the energy values of the molecular state and the corresponding wave functions.

Answer 1