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All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

Theoretical calculation of the compressibility of porous media.

The normalized bulk compressibility of a porous medium is expressed directly in terms of pore strains. The derived expression holds over all porosity and allows for direct substitution of both different pore geometries and pore-pore interactions into the strain term. Pores are assumed to be open. The parent (matrix forming) material is assumed to be homogeneous and isotropic. Pore fluids may be admitted. A simple pore-pore interaction term is introduced. Upper-bound stiffness equations (i.e., equations ignoring pore-pore interactions) are derived for media with oblate spheroidal pores. Effective stress is introduced into the general equation for the normalized bulk compressibility.

Warren, N.↗
NASA NTRS1973

Theoretical calculation of Martian airmass.

Analysis of spectroscopic observations of Mars requires values of the effective Martian airmass to obtain true abundances. Semi-arbitrary assumptions for the airmass correction have been used in most of the past publications on the subject. We have computed detailed values corresponding to specified slits superimposed on the disk of the planet, giving useful output in the form of curves presenting the average airmass for different regions of the planet and various conditions of planet diameter, seeing and phase angle.

Woodman, J. H.↗
NASA NTRS1981

Theoretical calculation of low-lying states of NaAr and NaXe

Potential curves as well as dipole moments and linking transition moments are calculated for the ground X 2 Sigma + and low lying excited A 2 Pi, B 2 Sigma +, C 2 Sigma +, (4) 2 Sigma +, (2) 2 Pi and (1) 2 Delta states of NaAr and NaXe. Calculations are performed using a self-consistent field plus configuration-interaction procedure with the core electrons replaced by an ab initio effective core potential. The potential curves obtained are found to be considerably less repulsive than the semiempirical curves of Pascale and Vandeplanque (1974) and to agree well with existing experimental data, although the binding energies of those states having potential minima due to van der Waals interactions are underestimated. Emission bands are also calculated for the X 2 Sigma + - C 2 Sigma + excimer transitions of NaAr and NaXe using the calculated transition moments and potential curves, and shown to agree well with experiment on the short-wavelength side of the maximum.

Laskowski, B. C.↗
NASA NTRS1985

Theoretical calculation of ozone vibrational infrared intensities

An ab initio dipole moment function for ozone has been computed using the CASSCF (complete active space self-consistent field) method, and forms the basis for a calculation of ozone infrared band intensities. Vibrational wave functions were generated using the variational method with potential energy surfaces derived from experimental force constants. Computed values of the permanent dipole moment, dipole moment derivatives, and infrared band strengths are all found to be in remarkably good agreement with experiment. Intensities are predicted for hot bands for which experimental values are unavailable, and implications for atmospheric ozone spectroscopy are discussed. As the dipole moment matrix element signs are now established for nearly all of the observed bands, further refinement of the dipole moment function is possible.

Adler-Golden, S. M.↗