Comparison of μ2‐scaled Hückel theory and Hartree–Fock theory of boranes and carboranes

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Comparison of h-scaled Htickel theory and Hartree-Fock theory of boranes and carboranes

The h-scaled Hiickel method is used to calculate the electronic energy surfaces of the four boranes B,Hz(12 =8-l 1) and the carborane C,BsH:, . These electronic energy surfaces and their minimum energy geometries are directly compared to both the single crystal x-ray determined structures and to Hartree-Fock optimized geometries. Bond distances differ on the average by 0.04 A between alternate ...

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ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 1994

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.467888