Abstract
A new set of generalized hybrid atomic orbitals is proposed for use in the theory of molecular electronic structure. The hybrids have conceptual and (when expanded in terms of Gaussian functions) computational advantages over conventional hybrids which are essentially adapted to spherically-symmetric environments. Formaldehyde is used to illustrate the use of these orbitals.
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Kirkwood, E.F., Cook, D.B. Generalized hybrid orbitals. Theoret. Chim. Acta 44, 139–149 (1977). https://doi.org/10.1007/BF00549097
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DOI: https://doi.org/10.1007/BF00549097