Optimized Minimum Basis Set for BH4minus;

摘要

An LCAO SCF wavefunction for BH4minus;has been optimized with respect to variation of orbital exponents in a minimum basis set. The resulting charge distribution, quite different from that given by Slater exponents, yields Mulliken charges of +0.044 for B and minus;0.261 for each H atom. These results, and electron density maps, indicate that the unit negative charge is distributed among the four H atoms, which have an optimized exponent of 1.04.