FSGO model for core d electrons: Optimized structures for third row hydrides

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Abstract
A quantum mechanical representation of a full M electron shell, employing nine Gaussians in a tripyramidal arrangement, is developed to extend the floating spherical Gaussian orbital (FSGO) method to molecules containing heavy atoms. To demonstrate the computational capabilities of the approach, a series of ab initio calculations including geometry optimizations are reported for CuH, ZnH2, GaH3, GeH4, AsH3, H2Se, and HBr. Excluding CuH, the average difference between predicted and observed equilibrium bond lengths is 0.03 Å; errors in bond angles for AsH3 and HBr average to 2.6°. A set of rules for FSGO orbital exponents, analogous in form to Slater’s rules for STO’s, is deduced, and illustrations of the utility of the rules are given.