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 boronboron 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.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call