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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

MCSCF wave functions for excited states of polar molecules - Application to BeO

A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

Bauschlicher, C. W., Jr.↗
NASA NTRS1996

Permeation of protons, potassium ions, and small polar molecules through phospholipid bilayers as a function of membrane thickness

Two mechanisms have been proposed to account for solute permeation of lipid bilayers. Partitioning into the hydrophobic phase of the bilayer, followed by diffusion, is accepted by many for the permeation of water and other small neutral solutes, but transient pores have also been proposed to account for both water and ionic solute permeation. These two mechanisms make distinctively different predictions about the permeability coefficient as a function of bilayer thickness. Whereas the solubility-diffusion mechanism predicts only a modest variation related to bilayer thickness, the pore model predicts an exponential relationship. To test these models, we measured the permeability of phospholipid bilayers to protons, potassium ions, water, urea, and glycerol. Bilayers were prepared as liposomes, and thickness was varied systematically by using unsaturated lipids with chain lengths ranging from 14 to 24 carbon atoms. The permeability coefficient of water and neutral polar solutes displayed a modest dependence on bilayer thickness, with an approximately linear fivefold decrease as the carbon number varied from 14 to 24 atoms. In contrast, the permeability to protons and potassium ions decreased sharply by two orders of magnitude between 14 and 18 carbon atoms, and leveled off, when the chain length was further extended to 24 carbon atoms. The results for water and the neutral permeating solutes are best explained by the solubility-diffusion mechanism. The results for protons and potassium ions in shorter-chain lipids are consistent with the transient pore model, but better fit the theoretical line predicted by the solubility-diffusion model at longer chain lengths.

NASA Program Exobiology↗
NASA NTRS1976

Electron scattering by highly polar molecules. I - KI

Electron-impact energy-loss spectra of KI were studied experimentally in the 15- to 130-deg angular range at impact energies of 6.7, 15.7, and 60 eV. The spectra reveal a number of excitation features which have not been detected previously and indicate that KI is a strong photon absorber in the vacuum-UV region. From the spectra, differential and integral electronically elastic and inelastic cross sections have been obtained by normalizing the experimental data to theoretical results at low scattering angles. Rotational excitation cross sections corresponding to delta j = 0, plus or minus 1, have been calculated using a dipole-plus-repulsive-core interaction potential and the distorted-wave approximation. For comparison, the rotational excitation cross sections have also been calculated in the Born point-dipole approximation.

Rudge, M. R. H.↗
NASA NTRS1978

Electron scattering by highly polar molecules. II - LiF

The crossed electron-beam - molecular-beam scattering technique has been used to measure relative values of differential 'elastic' scattering cross sections at electron impact energies of 5.4 and 20 eV for the angular range from 20 to 130 deg. The absolute values of these cross sections have been obtained by normalization to the classical perturbation theory of Dickinson (1977) at a scattering angle of 40 deg. These differential cross sections have then been used to calculate the integral and momentum-transfer cross sections. An energy-loss spectrum at 100 eV electron impact energy and 15 deg scattering angle has also been obtained. Two weak features at the energy losses of 6.74 and 8.82 eV appear. Their energy positions are compared with the recent calculations of Kahn et al. (1974).

Vuskovic, L.↗
NASA NTRS1981

Electron scattering by highly polar molecules. III - CsCl

Utilizing a crossed electron-beam-molecular-beam scattering geometry, relative values of differential electron scattering cross sections for cesium chloride at 5 and 20 eV electron impact energies and at scattering angles between 10 and 120 deg have been measured. These relative cross sections have been normalized to the cross section at 15 deg scattering angle calculated by the hybrid S-matrix technique. In the angular range between 0 and 10 deg and between 120 and 180 deg extrapolations have been made to obtain integral and momentum transfer cross sections. An energy-loss spectrum is also presented which gives various spectral features lying between the 4 and 10 eV regions in CsCl.

Vuskovic, L.↗
NASA NTRS2021

Volatile Composition and Outgassing in C/2018 Y1 (Iwamoto): Extending Limits for High-Resolution Infrared Cometary Spectroscopy between 2.8 and 5.0 µm

We used the powerful high spectral resolution cross-dispersed facility spectrograph, iSHELL, at the NASAInfrared Telescope Facility(IRTF)to observe C/2018 Y1(Iwamoto), a long-period comet from the Oort cloud.We report production rates for water and eight other parent molecules(native ices),C2H6, CO, CH4,H2CO,CH3OH, HCN, NH3, and C2H2, on three preperihelion UT dates, 2019 January 13 and(near perihelion)February4–5. We present abundance ratios relative to both C2H6(a nonpolar molecule)and H2O(a polar molecule), thereby providing a more complete picture of the parent volatile composition of C/2018 Y1 and potential associations of ices in its nucleus. Overall, the measured spatial distributions for polar molecules(in particular, H2O and CH3OH)were broader, exhibiting more complex structure compared with nonpolar or weakly polar species(CH4,C2H6, andCO). Our January 13 results permitted quantitatively assessing the significant improvement in sensitivity delivered by iSHELL compared with previous capabilities at the IRTF. The efficient spectral coverage of iSHELL plus the favorable geocentric Doppler shift of C/2018 Y1 allowed for measuring>50% of CH4ν3-band emission intensity on both January 13 and February 5. Compositionally, compared to their respective mean abundances among comets from the Oort cloud, C2H6and CH3OH were enriched, CH4and HCN were near normal, and all other species were depleted. The abundance ratio CH3OH/C2H6was higher by 45%±8% on January 13 versusFebruary 5, whereas CH4/C2H6was unchanged within the uncertainty, suggesting nonhomogeneous composition among regions of the nucleus dominating activity on these dates

Michael A. Disanti↗
NASA NTRS1987

Photochemistry and molecular ions in carbon-rich circumstellar envelopes

An earlier theory of ionization of C-rich circumstellar envelopes based on the photochemical model is extended to include the temperature dependence of ion-molecule reactions with polar molecules, particularly HCN, and line self-shielding of CO dissociating radiation. The results are applied to the abundances of HCO(+) and HNC in C-rich circumstellar envelopes. With standard parameters for IRC + 10216, the model is found to be consistent with the new upper limit to the antenna temperature of the J = 1-0 line of HCO(+) obtained with the IRAM 30-m telescope. The photochemical model provides a natural explanation of the relatively large ratio of HCN to HNC observed for C-rich circumstellar envelopes, and good agreement is obtained for the H(C-13)N/HNC antenna temperature ratio measured for IRC + 10216.

Glassgold, A. E.↗