Abstract
A momentum space MO theory is developed, using the Fourier transforms of various effective Fock Hamiltonians defined for molecules and polymers in position space. As proved by the examples of H2 and H3, the molecular orbitals of polyatomic molecules can be computed without resorting to expansions in terms of basis functions, by solving the momentum space Hartree-Fock equations numerically. A special attention is paid to the integration scheme involving p, θ and φ polar coordinates.
“A Joseph Fourier, Préfet de llsèie de 1801 à 1815”
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© 1989 Kluwer Academic Publishers
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Berthier, G., Defranceschi, M., Delhalle, J. (1989). Electronic Structure Theory in Momentum Space. In: Defranceschi, M., Delhalle, J. (eds) Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules. NATO ASI Series, vol 271. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2329-4_10
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DOI: https://doi.org/10.1007/978-94-009-2329-4_10
Publisher Name: Springer, Dordrecht
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