Molecular Modeling of Dimetal Systems. Part 2. Low-Order Dimolybdenum

Abstract

Through molecular modeling of the available structures containing dimolybdenum bonds of orders 3.5 and 3, solution pairs of harmonic force constant (kr) and bond length (ro) have been obtained as (3.63 mdyne/A, 2.07 A) and (3.37 mdyne/A, 2.10 A), respectively. Together with the known solution pair for MoMo, this sufficed to establish a general relationship between kr, ro and bond order, N, as N = 0.9537kr = 131.8ro-5. Using this relationship as a sampling curve, we extended the analysis to include Mo2 bonds of orders 2 and 1. The relationship was accordingly shown to apply to the entire {N, kr} space.