Explain the general idea of the lcao-mo method

Reference no: EM13166667

(a) Explain the general idea of the LCAO-MO method.
(b) What is the minimal set of functions necessary to describe water in the LCAO-MO method?
(c) Propose a molecular orbital scheme for water, including both core and valence orbitals. Show sufficient work to make clear your reasoning.
(d) Perform a minimal basis set MO calculation on water. Compare the calculated results with your MO scheme proposed in (c) and comment on any differences.
(e) Using the computational result from (d) and Koopmans' theorem, predict the complete photoelectron spectrum of water. Compare your calculated prediction with published experimental photoelectron spectra and comment on any differences.

Reference no: EM13166667

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