Question: (a) Write the electronic Hamiltonian operator, , in atomic units for the Ne atom, HHet, F, Li3+ and ND3. (11 marks) (b) (i) Explain the

(a) Write the electronic Hamiltonian operator, , in atomic units for

(a) Write the electronic Hamiltonian operator, , in atomic units for the Ne atom, HHet, F, Li3+ and ND3. (11 marks) (b) (i) Explain the naming convention for the basis set 6-311++G(2d,p). (5 marks) (ii) Give the general mathematical expression for a Gaussian (primitive) basis function and discuss the parameters that characterise it. (3 marks) (iii) Discuss and illustrate by means of a graph the differences between a Gaussian and a Slater-type orbital

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