화학공학소재연구정보센터
Chemical Physics Letters, Vol.672, 31-33, 2017
Constrained dipole oscillator strength distributions, sum rules, and dispersion coefficients for Br-2 and BrCN
Dipole oscillator strength distributions for Br-2 and BrCN are constructed from 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 molar refractivity data when available. The distributions are used to predict dipole sum rules S(k), mean excitation energies I(k), and van der Waals C-6 coefficients. Coupled-cluster calculations of the static dipole polarizabilities of Br-2 and BrCN are reported for comparison with the values of S(-2) extracted from the distributions.(C) 2017 Elsevier B.V. All rights reserved.