HCl vibrational fundamental band - Line intensities and temperature dependence of self-broadening coefficients
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Chackerian, C., Jr.↗
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State-to-state rotational phase coherence effect on the vibration-rotation band shape - An accurate quantum calculation for CO-He
Accurate coupled state calculations of line coupling are performed for infrared lines of carbon monoxide perturbed by helium. Such calculations lead to both real and imaginary line couplings. For the first time, the effect of this imaginary line couplings, connected with state-to-state rotational phase coherences, on infrared band shape, is analyzed. An extension of detailed balance principle to the complex plane is suggested from the present computed off-diagonal cross sections. This allows us to understand the physical mechanism underlying the weak effect of phase coherences on CO-He infrared band shape.
Boissoles, J.↗
The Infrared Spectrum of H 2 S from 1 to 5 µm
The absorption spectra of H 2 S from 2000 to 11 147 cm -1 have been obtained with spectral resolutions of 0.006, 0.012, and 0.021 cm -1 and optical paths of 1.5 m to 433 m using the Fourier transform spectrometer at Kitt Peak National Observatory/National Solar Observatory. The 20 new vibrational bands have been assigned for the first time and 8 others re-analyzed so that accurate energy levels, band origins, and rotational parameters could be determined for a total of 29 states. Experimental band centers have been modeled by vibrational calculations. Line intensity measurements and analysis are in progress. A prediction of the 4 µm bands of H 2 S is currently available.
absorption↗
Evidence for Photoinduced Polaron Generation in a High Persistence Length Low Bandgap Conjugated Polymer in Solution
Using ultrafast time-resolved infrared (TRIR) spectroscopy, we studied the solution-phase excited-state structural evolution of an indacenodithiophene-co-benzothiadiazole polymer (C8-IDTBT). Following band gap excitation, the TRIR spectra reveal vibrational features that develop within 10 ps and decay over 4 ns. Using pulse radiolysis measurements, charge-modulation spectroscopy, and quantum-chemical calculations, the IR features are assigned to polaron pairs. Interestingly, these features appear on an evolving broad mid-IR electronic absorption background, with kinetics correlating with the formation and decay of the cationradical vibrational bands. A three-state kinetic model successfully reproduces the spectral evolution, revealing that the polaron and exciton populations exist in dynamic equilibrium on picosecond time scales, with time constants for exciton dissociation in the range of 3− 5 ps and polaron-to-exciton reformation between 20 and 100 ps, while both species decay to the ground state on much slower nanosecond time scales (∼1 ns), yielding a remarkably high polaron-generation efficiency, higher than 50%. These findings provide fundamental insights into intramolecular charge photogeneration mechanisms in conjugated polymers, demonstrating efficient bound-polaron formation in isolated polymer chains.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Absolute intensity measurements of CO2 bands in the 2395-2680/cm region
Absolute intensities for over 800 transitions belonging to twelve bands of (C-12)(O-16)2, (O-16)(C-12)(O-18), (O-16)(C-12)(O-17), and (O-16)(C-13)(O-18) molecules in the 2395-2680/cm spectral region have been derived using a nonlinear least-squares spectral fitting procedure. The data used in the analysis were recorded at room temperature and low pressure with the 0.01/cm resolution Fourier transform spectrometer in the McMath solar telescope complex at the National Solar Observatory. The measured intensities obtained for each band have been analyzed to derive the vibrational band intensity and F-factor coefficients. The results are compared with other published values.
Malathy Devi, V.↗
Electrolyte Solvation and Ionic Association. VII. Correlating Raman Spectroscopic Data with Solvate Species
Raman spectroscopy is a widely utilized method for determining information about the solvate species present in electrolyte solutions. Difficulties arise, however, when interpreting the Raman data in terms of correlating the spectroscopic vibrational bands with specific solvate species. Examples are provided to demonstrate how erroneous conclusions may be drawn with regard to the identity and population (distribution) of the solvent-separated ion pair (SSIP), contact ion pair (CIP) and aggregate (AGG) solvate species frequently mentioned in the scientific literature.
contact ion pairs↗
H sub 2 Lyman-band oscillator strengths.
Absorption oscillator strengths for rotational lines in Lyman transition vibrational bands of molecular hydrogen from equivalent widths measured photoelectrically
Brooks, N. H.↗
Quantification of the REE 3+ aqua ions and chloride species in aqueous fluids by in situ Raman spectroscopy using perturbations of the water band
Acidic NaCl-rich aqueous fluids play a crucial role in forming hydrothermal rare earth elements (REE) mineral deposits. Aqueous REE mobility is mostly controlled by the stabilities of REE 3+ and REE chloride species. Our current knowledge of REE speciation is based on solubility data, thermodynamic models and in situ spectroscopic measurements, sometimes coupled with molecular simulations. Here, in this study, we investigate Nd and Yb speciation in pH2 Cl-bearing solutions at 25 °C and 0.1 MPa with variable Cl/REE ratios using Raman Spectroscopy in solutions with 0.1 to 0.6 mol/kg NdCl 3 or YbCl 3 and 0.2 to 3.2 mol/kg NaCl. Due to the challenges in resolving the REE-Cl band, we developed a new method using the water vibrational mode and multivariate curve resolution (MCR) analysis. The Raman spectra for the vibrational band of water (2700 to 3900 cm –1 ) were collected at 25 °C and fitted by three Gaussian sub-peaks, then quantified using MCR analysis to de-convolute the water band into bulk H 2 O and the perturbations caused by of Cl – , REE 3+ , and REE chloride species. REE speciation based on the perturbations of the water band indicates that REE 3+ aqua ions dominate acidic solutions at 25 °C, but up to ~20 mol% YbCl 2+ forms at high YbCl 3 concentrations. The new method is promising for quantifying in situ speciation of the REE 3+ aqua ions and REE chloride species in aqueous fluids while providing information on the hydration of ions. This method improves our molecular level understanding of REE aqueous species stability and their role in REE mobilization during fluid-rock interaction.
58 GEOSCIENCES↗
Observation of CN Z - X and B - X emissions in gas-phase collisions of fast O(3P) atoms with HCN
Studies of spacecraft surfaces in LEO have shown that CN(B - X) emission occurs when the spacecraft shuttle engine exhaust species collide with the atmosphere. A study of the reaction of fast O(3P) atoms with HCN under single-collision conditions is reported. The channels active in the hyperthermal energy regime are identified as CN(B 2Sigma(+) - X 2Sigma(+)) and CN(A 2Pi(i) - X 2Sigma(+)) transitions. The experimental B - X vibrational bands fit a synthetic spectrum of CN at a vibrational temperature of 7000 K and a rotational temperature of 2000 K. The CN(B - X) emission is observed when spacecraft shuttle-engine exhaust species collide with the atmosphere.
Orient, O. J.↗
Vibrational dependence of pressure induced spectral linewidths and line shifts - Application of the infinite order sudden scattering approximation
The infinite order sudden (IOS) approximation to molecular rotation is applied to simplify the theory of linewidths and shifts in vibration-rotation spectra. This approximation is expected to be most accurate for hard, short-range collisions and is therefore complementary to Anderson theory which is best for weak, glancing collisions. The IOS approximation predicts identical linewidths and shifts for P- and R-branch transitions with the same line number. It also predicts zero line shifts for pure rotational spectra. The dependence of linewidths and shifts on vibrational band is seen to be due mainly to variation in diagonal vibrational matrix elements of the intermolecular potential. Calculations are performed for the 0-0, 0-1, and 0-2 bands of CO perturbed by He, using a theoretical interaction potential with no semiempirical or adjustable parameters; results are in satisfactory accord with experimental data.
Green, S.↗
Branch overlapping in N2/plus/ first negative bands
Diatomic nitrogen ions branch overlapping, discussing rotational line structure in first negative system vibrational bands
Hoppe, J. C.↗
Astronomical infrared spectroscopy with a Connes-type interferometer. III Alpha Orionis, 2600 to 3450 per cm.
Analysis of recent spectra of alpha Ori in the 3 to 4 micron region at a resolving power of about 10,000, showing clear evidence of the delta v = 1 sequence of the rotation-vibration bands of OH. A detailed investigation of the rotational and vibrational populations suggests that the OH is close to being in LTE at an apparent temperature of 4100 plus or minus 200 K. An OH abundance of 1.2 x 10 to the 20th molecules per cu cm and upper limits for H2O and H super 35 Cl of 8 x 10 to the 18th and 8 x 10 to the 17th molecules per cu cm, respectively, are deduced. It is also deduced that the rms turbulence velocity in the region of OH line formation is 11.5 plus or minus 2 km/sec. The implications of these data on abundances in M supergiant atmospheres are discussed.
Beer, R.↗
High-resolution near-infrared spectroscopy of water dimer
High-resolution near-infrared spectra are reported for all of the O-H stretch vibrational bands of the water dimer. The four O-H vibrations are characterized as essentially independent proton-donor or proton-acceptor motions. In addition to the rotational and vibrational information contained in these spectra, details are obtained concerning the internal tunneling dynamics in both the ground and excited vibrational states. These results show that, for tunneling motions which involve the interchange of the proton donor and acceptor molecules, the associated frequencies decrease substantially due to vibrational excitation. The predissociation lifetimes for the various states of the dimer are determined from linewidth measurements. These results clearly show that the predissociation dynamics is strongly dependent on the tunneling states, as well as the Ka quantum number, indicating that the internal tunneling dynamics plays an important role in determining the dissociation rate in this complex.
Huang, Z. S.↗
Measurements of absolute line intensities in carbon dioxide bands near 5.2 microns
A nonlinear least-squares spectral fitting procedure has been used to derive experimental absolute intensities for over 300 unblended lines belonging to twelve CO2 bands in the 5.2-micron region. The spectral data were recorded at 0.01/cm resolution and room temperature with the Fourier transform spectrometer in the McMath solar telescope complex at the National Solar Observatory on Kitt Peak and have a signal-to-rms noise ratio of 2000-4000. A natural sample of carbon dioxide was used as the sample gas. For each band, the measured line intensities have been analyzed to derive the vibrational band intensity and coefficients of the F factor. The results are compared to the values used to calculate the intensities in the 1982 Air Force Geophysics Laboratory line parameters compilation.
Rinsland, C. P.↗
Transition probabilities in OH A 2 sigma + - X 2 pi i: Bands with v prime = 0 and 1, v double prime = 0 to 4
Experimental results for relative vibrational band transition probabilities for v prime = 0 and 1, and v double prime = 0 to 4 in the A-X electronic system of OH are presented. The measurements, part of a larger set involving v prime = 0 to 4 and v double prime = 0 to 6, were made using spectrally dispersed laser-induced fluorescence (LIF) in the burnt gases of a flame. These Einstein coefficients will be useful in dynamics experiments for quantitative LIF determinations of OH radical concentrations in high v double prime.
Copeland, Richard A.↗
Update from the Analysis of High Resolution Propane Spectra and the Interpretation of Titan's Infrared Spectra
Titan has an extremely thick atmosphere dominated by nitrogen, but includes a range of trace species such as hydrocarbons and nitriles. One such hydrocarbon is propane (C3H8). Propane has 21 active IR bands covering broad regions of the mid-infrared. Therefore, its ubiquitous signature may potentially mask weaker signatures of other undetected species with important roles in Titan's chemistry. Cassini's Composite Infrared Spectrometer (CIRS) observations of Titan's atmosphere hint at the presence of such molecules. Unfortunately, C3H8 line atlases for the vibration bands V(sub 8), V(sub 21), V(sub 20), and V(sub 7) (869, 922, 1054, and 1157 per centimeter, respectively) are not currently available for subtracting the C3H8 signal to reveal, or constrain, the signature of underlying chemical species. Using spectra previously obtained by Jennings, D. E., et al. at the McMath-Pierce FTIR at Kitt Peak, AZ, as the source and automated analysis utilities developed for this application, we are compiling an atlas of spectroscopic parameters for propane that characterize the ro-vibrational transitions in the above bands. In this paper, we will discuss our efforts for inspecting and fitting the aforementioned bands, present updated results for spectroscopic parameters including absolute line intensities and transition frequencies in HITRAN and GEISA formats, and show how these optical constants will be used in searching for other trace chemical species in Titan's atmosphere. Our line atlas for the V(sub 21) band contains a total number of 2971 lines. The band integrated strength calculated for the V(sub 21) band is 1.003 per centimeter per (centimeter-atm).
Klavans, V.↗
Vibrational relaxation of carbon monoxide studied by two-wavelength infrared emission
Experimental results are presented for the vibrational relaxation of pure carbon monoxide behind incident shock waves over the temperature range 4000 to 6300 K. The data were obtained as infrared emission from the fundamental and overtone vibrational band systems (in some of the experiments the two-band systems were recorded simultaneously). The data are consistent with present theories for the vibrational relaxation of diatomic molecules and can be interpreted in terms of an initial Boltzmann vibrational distribution relaxing toward final equilibrium via a continuous sequence of intermediate Boltzmann distributions.
Chackerian, C., Jr.↗