Abstract
The representation of atomic p orbitals in terms of tetrahedral Gaussian lobe functions is shown to be a viable alternative to more conventional representations in terms of cartesian Gaussians or octahedral lobe functions. Fairly accurate SCF calculations for the methane and ethane molecules show that the flexibility of the tetrahedral representation can be used to introduce a degree of polarization into the atomic basis in a molecular environment. Combined with the use of molecular bond functions, this flexibility provides an economical description of polarization effects in molecules.
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Steiner, E. Tetrahedral lobe functions. Theoret. Chim. Acta 59, 291–297 (1981). https://doi.org/10.1007/BF00551356
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DOI: https://doi.org/10.1007/BF00551356