Dipole oscillator strength distributions,sums, and dispersion energy coefficients for CO and CO2 |
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Authors: | BL Jhanwar William J Meath |
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Institution: | Department of Chemistry, University of Western Ontario, London, Ontario, Canada N6A 3K7 |
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Abstract: | Globally reliable dipole oscillator strength distributions (DOSDs) have been constructed for ground state CO and CO2 molecules; the DOSD for CO corresponds to photon energies greater than the electronic absorption threshold while that for CO2 includes the infrared part of the spectra as well. The recommended DOSDs are used to evaluate the isotropic dipole—dipole dispersion energies for the COCO, COCO2 and CO2CO2 interactions as well as the molar refractivities, as a function of wavelength, and the dipole sums, Sk, k = 2(?1) -4, -6, -8, -10, for the two molecules. Pseudo-DOSD representations of the recommended DOSDs are provided which allow the efficient accurate evaluation of the dispersion energy coefficients C6 for the interaction of CO or CO2 with a variety of other atoms and molecules. Previous results for C6 are found to be in disagreement with our recommended results for interactions involving CO2. The results of this paper are used to give a reasonably general discussion of the difficulties associated with obtaining reliable results for C6 by using Padé approximant bounding methods. |
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