Localization studies of boron hydrides by the APSG method

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Abstract
Applications of the method of anti-symmetrized product of strongly orthogonal geminals (APSG) to the boron hydrides B2H6, B4H4, B4H10, B5H9, B5H11 and B6H10 are described. Minimal basis sets of Slater-type orbitals are employed throughout. The APSG method is found to act as a localization process, with the B-H (terminal) and B-H (bridge)-B geminals well localized and transferable. Generation of several valence structures for B5H9, B5H11 and B6H10 suggests that the framework geminals of the preferred structure are of the closed three-centre type, although structures involving open BBB framework geminals are less stable by only a few kcal mol-1. The principal natural orbital of each geminal is similar to the corresponding orbital produced by various localization criteria, while the weakly occupied natural orbitals are also localized and involve anti-bonding interactions between the component atoms of the bond.