Bond correction factors and their applications to the calculation of molecular mean excitation energies

摘要

We report bond correction factors that can be used to calculate molecular mean excitation energies including the effects of chemical bonding. The calculations are based on an extension of Bragg's rule. We report results for several bonds - neutral and charged - involving gas phase atoms in the first, second and third row of the periodic system. The bond correction factors are dimensionless and turn out to be nearly constant and of the order 1-2. The method is applied to the calculations of mean excitation energies of linear hydrocarbons, amino acids and molecules and molecular ions of astrophysical interest. Examples show that chemical binding effects increase the molecular mean excitation energies with between 4% and 15 %, smallest for linear, unsaturated molecules and largest for molecules with longer aliphatic chains.