Abstract
Mayer's bond orders, valences and free valences are calculated for 23 B n H m ( n = 1, 2; m = 1−6) closed and open shell species using STO-3G and 6-31G** basis sets. Relations between boronboron bond orders and bond lengths, as well as Mulliken's overlap populations, are established. The effects of basis sets and geometries on these indexes are discussed. Comparison of ab initio and semiempirical MNDO bond orders is also given, together with the illustration of the role of the molecular orbital occupations. Finally, a relation between atomic spin densities and free valences is revealed.
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