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Calculation of conformationally weighted dipole moments useful in...

Garden, A. L., F. Paulot, J. D. Crounse, I. J. Maxwell-Cameron, P. Wennberg, and H. G. Kjaergaard (2009), Calculation of conformationally weighted dipole moments useful in ion–molecule collision rate estimates, Chemical Physics Letters, 474, 45-50, doi:10.1016/j.cplett.2009.04.038.

We have calculated relative energies and dipole moments of the stable conformers of nitrous acid, ethanol, ethylene glycol and propanone nitrate using a range of ab initio methods and basis sets. We have used these to calculate conformationally weighted dipole moments that are useful in estimates of collision rates between molecules and ions. We find that the average error in the conformationally weighted dipole moments is less than 5% for CCSD(T) with the aug-cc-pVTZ basis set, less than 10% for B3LYP/631G(d) and less than 20% for B3LYP/6-31+G(d) and B3LYP/aug-cc-pVTZ.

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