Constrained Dipole Oscillator Strength Distributions for CF4, CClF3, CCl2F2, CCl3F, CHF3, CH3F, CH3Cl, CH3Br, CH3I, C2F6, and CCl3CF3

Abstract

Abstract Dipole oscillator strength distributions are constructed for CF4, CClF3, CCl2F2, CCl3F, CHF3, CH3F, CH3Cl, CH3Br, CH3I, C2F6, and CCl3CF3 from experimental and theoretical photoabsorption cross-sections combined with constraints provided by the Kuhn–Reiche–Thomas sum rule, the high-energy behavior of the dipole-oscillator-strength density, and either molar refractivity data or static dipole polarizabilities depending upon the availability of refractivities. The distributions are used to predict dipole sum rules S(k), mean excitation energies I(k), and van der Waals C 6 coefficients. Pseudospectral representations of the DOSDs are reported.