MOLECULAR MODELING OF DIMETAL SYSTEMS - PART 2 - LOW-ORDER DIMOLYBDENUM

Through molecular modeling of the available structures containing dimo lybdenum bonds of orders 3.5 and 3, solution pairs of harmonic force c onstant (k(r)) and bond length (r(o)) have been obtained as (3.63 mdyn e/Angstrom, 2.07 Angstrom) and (3.37 mdyne/Angstrom, 2.10 Angstrom), r espectively. Together with the known solution pair for Mo-Mo-4, this s ufficed to establish a general relationship between k(r), r(o) and bon d order, N, as N = 0.9537k(r) = 131.8r(o)(-5). Using this relationship as a sampling curve, we extended the analysis to include Mo-2 bonds o f orders 2 and 1. The relationship was accordingly shown to apply to t he entire {N, k(r)} space.