Abstract
The collision diameters of a series of 34 atoms and both nonpolar and polar molecules were obtained from ab initio calculations. Molecular volumes, V M , were determined from a Monte Carlo integration of the electron density distribution of the optimized HF/6-31G ∗ structures. The isotropic collision diameter, d vol , defined as ( 6V M π ) 1 3 was compared in all cases with the respective Lennard-Jones potential minima positions, σ m . An excellent linear correlation between d vol and σ m for the 34 species was found, with slope and intercept of 1.025 and −0.07 Å, respectively. It is thus suggested that d vol may be used directly as an estimate of the isotropic collision diameter of a species. d vol values for several atoms and radicals, as well as for the electronically excited states of NH 3 and acetone, are included. The results show that d vol values for the Rydberg excited states are larger than those of the respective ground states.
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