On chemical bond definitions; comparisons to computer study on dimer formation

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Abstract
Dimer mole fractions are calculated for the hard disk square well dilute gas from three alternative definitions of chemical bond (negative energy, proximity, and ’’exact,’’ including both stable and metastable dimers). Resulting theoretical predictions, based on phase–space averages are confronted with computer experiment, in which dimers can be identified dynamically from the history of interparticle collisions. Proximity and negative energy definitions give (respectively) upper and lower bounds on the molecular dynamics dynamical dimer mole fractions which fall closest to the exact prediction. It is concluded that for the purposes of both theoretical studies and computer experiments on clustering and nucleation it may be advantageous to use proximity and negative energy definitions simultaneously.