Dipole oscillator strength distributions, sums, and dispersion energy coefficients for CO and CO2

Autor:	B. L. Jhanwar, William J. Meath
Rok vydání:	1982
Předmět:	Dipole Photon Chemistry Oscillator strength Dispersion (optics) Atoms in molecules General Physics and Astronomy Padé approximant Physical and Theoretical Chemistry Atomic physics Ground state Spectral line
Zdroj:	Chemical Physics. 67:185-199
ISSN:	0301-0104
DOI:	10.1016/0301-0104(82)85033-7
Popis:	Globally reliable dipole oscillator strength distributions (DOSDs) have been constructed for ground state CO and CO 2 molecules; the DOSD for CO corresponds to photon energies greater than the electronic absorption threshold while that for CO 2 includes the infrared part of the spectra as well. The recommended DOSDs are used to evaluate the isotropic dipole—dipole dispersion energies for the COCO, COCO2 and CO2CO2 interactions as well as the molar refractivities, as a function of wavelength, and the dipole sums, S k , 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 C 6 for the interaction of CO or CO 2 with a variety of other atoms and molecules. Previous results for C 6 are found to be in disagreement with our recommended results for interactions involving CO 2 . The results of this paper are used to give a reasonably general discussion of the difficulties associated with obtaining reliable results for C 6 by using Pade approximant bounding methods.
Databáze:	OpenAIRE
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