Results for “Zeta potential” — Page 8

NASA NTRS1989

A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC-

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗

NASA NTRS1989

A high-level ab initio study of the anionic hydrogen-bonded complexes FH-CN(-), FH-NC(-), H2O-CN(-), and H2O-NC(-)

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗

NASA NTRS1980

IUE observations of the atmospheric eclipsing binary system Zeta Aurigae

IUE observations of the eclipsing binary system Zeta Aurigae made prior to and during the eclipse of the relatively small B8 V star by the cool supergiant star (spectral type K2 II) are reported. Spectral lines produced by the absorption of B star radiation in the atmosphere of the K star during eclipse can be used as a probe of the extended K star atmosphere, due to the negligible cool star continuum in the 1200-3200 A region. Spectra taken prior to eclipse are found to be similar to those of the single B8 V star 64 Ori, with the exception of very strong multi-component absorption lines of Si II, Si IV, C IV and the Mg resonance doublet with strong P Cygni profiles, indicating a double shell. Absorption lines including those corresponding to Al II, Al III, Cr II, Mn II, Fe II, Ni II and Ca II are observed to increase in strength and number as the eclipse progresses, with high-ionization-potential lines formed far from the K star, possibly in a shock wave, and low-ionization potential lines, formed in cool plasma, probably a cool wind, nearer to the K star. Finally, an emission-line spectra with lines corresponding to those previously observed in absorption is noted at the time the B-star continuum had disappeared.

Champman, R. D.↗

NASA NTRS2017

Multiwavelength Characterization of an ACT-Selected, Lensed Dusty Star-Forming Galaxy at zeta 2.64

We present C I(21) and multi-transition C-12 O observations of a dusty star-forming galaxy, ACT J2029+0120,which we spectroscopically confirm to lie at zeta = 2.64. We detect CO(3-2), CO(5-4), CO(7-6), CO(8-7), and C I(2-1) at high significance, tentatively detect HCO+(4-3), and place strong upper limits on the integrated strength of dense gas tracers (HCN(4-3) and CS(7-6)). Multi-transition CO observations and dense gas tracers can provide valuable constraints on the molecular gas content and excitation conditions in high-redshift galaxies. We therefore use this unique data set to construct a CO spectral line energy distribution (SLED) of the source, which is most consistent with that of a ULIRG Seyfert or QSO host object in the taxonomy of the Herschel Comprehensive ULIRG Emission Survey. We employ RADEX models to fit the peak of the CO SLED, inferring a temperature of T approximately 117 K and n(sub H2) approximately 10(exp5) cm(exp -3), most consistent with a ULIRGQSO object and the presence of high-density tracers. We also find that the velocity width of the C I line is potentially larger than seen in all CO transitions forth is object, and that the L'(sub Ci(2-1))/L'(sub CO(3-2))ratio is also larger than seen in other lensed and unlensed submillimeter galaxies and QSO hosts; if confirmed, this anomaly could be an effect of differential lensing of a shocked molecular outflow.

Roberts-Borsani, G. W.↗