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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Understanding and Controlling Photoexcited Molecules in Complex Environments (Final Technical Report)

Predicting the outcome of a photochemical reaction is complicated by factors outside the scope of tradition theoretical chemistry. On such small scales, fluctuations of the environment render outcomes stochastic, nonadiabatic dynamics blur the separation between nuclear and electronic motion, and ultrafast relaxation renders typical assumptions of equilibrium inappropriate. This project aimed to elucidate and control nonadiabatic molecular dynamics in condensed phases. We developed accurate, efficient simulation tools to study irreversible molecular processes computational across a range of scales. We applied these methodological advances to study electron transfer under exotic conditions where spin and topology opened new pathways for reactivity. We also brought these ideas to bare on light harvesting systems, where energy and charge transport are coupled, and where long lifetimes can be deleterious to function. These advances helped to establish general principles for chemical efficiency and guide the design of nanoscale energy materials, molecular machines, and related technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Photoexcitation of lasers and chemical reactions for NASA missions: A theoretical study

The possibility of obtaining CW laser oscillation by optical pumping in the infrared at an elevated gas pressure is reviewed. A specific example utilizing a mixture of CO and NO gases is included. The gas pressures considered are in excess of several atmospheres. Laser frequency tuning over a broad region becomes possible at such elevated gas pressures due to collisional broadening of the amplifying transitions. The prior-rate and surprisal analysis are applied to obtain detailed VV and VT rates for CO and NO molecules and the transfer rates in a CO-NO gas mixture. The analysis is capable of giving temperature dependence of the rate constants. Computer estimates of the rates are presented for vibrational levels up to v = 50. The results show that in the high-lying vibrational states the VV transfer rates with Delta nu = 2 become appreciable.

Javan, A.↗
NASA NTRS1982

Theoretical studies of photoexcitation and ionization in H2O

Theoretical studies using Franck-Condon and static-exchange approximations are reported for the complete dipole excitation and ionization spectrum in H2O, where (1) large Cartesian Gaussian basis sets are used to represent the required discrete and continuum electronic eigenfunctions at the ground state equilibrium geometry, and (2) previously devised moment-theory techniques are employed in constructing the continuum oscillator-strength densities from the calculated spectra. Comparisons are made of the calculated excitation and ionization profiles with recent experimental photoabsorption studies and corresponding spectral assignments, electron impact-excitation cross sections, and dipole and synchrotron-radiation studies of partial-channel photoionization cross sections. The calculated partial-channel cross sections are found to be atomic-like, and dominated by 2p-kd components. It is suggested that the latter transition couples with the underlying 1b(1)-kb(1) channel, accounting for a prominent feature in recent synchrotron-radiation measurements.

Diercksen, G. H. F.↗
NASA NTRS1983

Study of sulfur-containing molecules in the EUV region. III Photoexcitation of CS2

Using synchrotron radiation as a continuum background, the absorption cross section of CS2 has been measured using a double ionization chamber. The cross sections range from four to a maximum value of 65 Mb in the 175-760 A region. Two new Rydberg series X and XI have been identified and apparently converge to the D2Pi state of CS2(+) at 16.943 eV.

Wu, C. Y. R.↗
NASA NTRS1984

Quantitative photoexcitation and fluorescence studies of C2H2 in vacuum ultraviolet

Synchrotron radiation light source measurements were conducted in the 105-155 nm region to obtain the photoabsorption and fluorescence cross sections of C2H2, and the quantum yield for producing the C2H-asterisk fluorescence from C2H2's photodissociation was measured in the 106-136.5 nm region. The products of the radiative lifetime quenching rate constant increase with excitation wavelengths. The data obtained on lifetimes, quenchings, and fluorescence spectra point to an upper state of the C2H-asterisk fluorescence that is well bound, while the lower state is a repulsive or weak-bound state.

Suto, M.↗
NASA NTRS1984

Optical properties and photoexcitation of a novel liquid form of soluble polyacetylene

Optical absorption, fluorescence emission, Raman scattering, and time-resolved emission experiments are reported on a new liquid form of soluble polyacetylene. This liquid consists of separate polyene chains, grown on activated sites of a polybutadiene chain. The depolarization ratios as well as the time-resolved spectrum of the secondary emission were measured. The relevant spectral features are discussed and analyzed in terms of the lack of interchain interactions which characterize the polymer in solution.

Tubino, R.↗
NASA NTRS1989

Fluorescence from photoexcitation of C2H2 at 50-106 nm

The photoabsorption and fluorescence cross sections of C2H2 were measured in the 50-106 nm region using synchrotron radiation as a light source. Fluorescence observed at several excitation wavelengths was dispersed to identify the fluorescing species that are excited C2H, C2, CH, H, and possibly C2H2. The photodissociation process of C2H2 leading to the formation of fluorescing species is discussed. The C2 (C-A) emission observed at 92.3 and 95.5 nm is produced by the molecular elimination process associated with superexcited state(s). Fluorescence spectra from the two-photon excitation of C2H2 at 157.5 and 193 nm were also observed and compared with those of single-photon excitation at the equivalent excitation energies.

Han, J. C.↗
NASA NTRS1990

Fluorescence from photoexcitation of Cl2 at 50 to 105 nm

The photoabsorption and fluorescence cross sections of Cl2 were measured in the 50 to 105 nm region. Excitation of Cl2 in the 90 to 109 nm region emits two UV bands with peaks at 258 and 307 nm. The emission bands are attributed to the Cl2(D' to A') transition that is produced by the energy transfer from Cl*(4P 5/2) to Cl2. The Cl2(+)(A to X) emission band is produced at the excitation wavelengths shorter than 89 nm.

Ma, Guang↗
NASA NTRS1989

Fluorescence from photoexcitation of C2H5OH by vacuum ultraviolet radiation

The photoabsorption and fluorescence cross sections of C2H5OH have been measured in the 46-200 nm region. Fluorescence is dispersed to identify the emission systems, which are mainly OH(A-X), CH(A,B-X), and the H Balmer series. The photodissociation processes that produce the observed emissions are discussed.

Han, J. C.↗
NASA NTRS1990

Fluorescence from photoexcitation of Cl2 at 50 to 105 nm

The photoabsorption and fluorescence cross sections of Cl2 were measured in the 50 to 105 nm region. Excitation of Cl2 in the 90 to 109 nm region emits two UV bands with peaks at 258 and 307 nm. The emission bands are attributed to the Cl2 (D' to A') transition that is produced by the energy transfer from metastable Cl (4P 5/2) to Cl2. The Cl2(+) (A to X) emission band is produced at the excitation wavelengths shorter than 89 nm.

Ma, Guang↗
NASA NTRS1996

Investigation of Oxygen-Induced Quenching of Phosphorescence in Photoexcited Aromatic Molecules by Positron Annihilation Spectroscopy

Platinum OctaEthyl Porphyrin (Pt.OEP) is an efficient phosphor under ultraviolet excitation. The phosphorescent triplet state P(T(Sup 1)) is readily quenched by the oxygen O2 molecules. This phenomenon is being utilized as the basis for global air pressure measurements in aerodynamic facilities at various laboratories. The exact mechanism by which O2 molecules quench the P(T(Sup 1) approaches P(S(Sub O)) transitions is still unknown. The diamagnetic singlet states P(S(Sub n)), which feed P(T(Sub 1)) states via intersystem crossings, would presumably not be affected by O2. It must be only the magnetic P(T(Sub 1)) states, which can interact with the paramagnetic O2 molecules, that are affected. However, our positron lifetime and Doppler broadening studies suggest the formation of O2P(S(Sub n)), complexes which can also eventually reduce the population of the P(T(Sub 1)) states (i.e., quench phosphorescence). This reduction is possible because higher triplet states in (Pt.OEP) are admixed with the P(S(Sub 1)), states via spin orbit interactions. The experimental procedures and the results of various measurements are presented in this paper.

Singh, Jag J.↗
NASA NTRS2020

High Resolution Photoexcitation Measurements Exacerbate the Long-Standing Fe XVII Oscillator Strength Problem

For more than 40 years, most astrophysical observations and laboratory studies of two key soft x-ray diagnostic 2p - 3d transitions, 3C and 3D, in Fe XVII ions found oscillator strength rations f(3C)/f(3D) disagreeing with theory, but uncertainties had precluded definitive statements on this much studied conundrum. Here, we resonantly excite these lines using synchrotron radiation at PETRA III, and reach, at a millionfold lower photon intensities, a 10 times higher spectral resolution, and 3 times smaller uncertainty than earlier work. Our final result of f(3C)/f(3D) = 3.09(8)(6) supports many of the earlier clean astrophysical and laboratory observations, while departing by five sigmas from our own newest large-scale ab initio calculations, and excluding all proposed explanations, including those invoking nonlinear effects and population transfers.

Electron-ion collisions↗