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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Utilizing Experimental-based Line Positions for Semi-empirical IR Line Lists

Molecular IR line lists computed from semi-empirically refined ab initio potential energy surface and high quality ab initio dipole moment surface may have line position accuracy typically within 0.01 - 0.05 cm−1. For high resolution spectroscopy databases, it is necessary to integrate the computed theoretical IR intensities with the line positions accurately determined from experiments and (or) reliably derived from Effective Hamiltonian models. However, it is not a trivial task, and the choices in reality are heavily contingent upon the coverage, consistency, and accuracy of the data available for a specific molecule or isotopologue. We will present several approaches applied to recent Ames IR line lists of CO 2 1, N 2 O 2 , and OCS to demonstrate how challenging such integration may become, and what we have learned From these projects. Discussions will focus on the relation between each different scenario and the corresponding choice or solution, including their advantages and limits, how the semi-empirical IR line lists can help, and what else may be needed for future improvements. We will emphasize that the “Theory+Experiment” synergy may still play significant role in the determination of the best line positions.

Effective Hamiltonian models↗
NASA NTRS1993

The fundamental bands of HCl-35 and HCl-37 - Line positions from high-resolution laboratory data

Accurate measurements of the positions of lines of the (1-0) vibration-rotation bands of HCl-35 and HCl-37 are reported. The new measurements have been derived from a laboratory spectrum recorded with a Fourier transform spectrometer operated at an unapodized spectral resolution of 0.0060/cm. Molecular constants are reported from a simultaneous least-squares analysis of these measurements and selected infrared and far-infrared data taken from the literature. The motivation for the present investigation is the need for improved HCl line positions for use in IR atmospheric remote sensing investigations.

Rinslad, Curtis P.↗
NASA NTRS1992

On the accuracy of CO line positions for high resolution IR stellar spectroscopy

The paper demonstrates the high accuracy of line positions derived from improved sets of Dunham coefficients for the four more abundant isotopic species of carbon monoxide - (C-12)(O-16), (C-13)(O-16), (C-12)(O-18), and (C-12)(O-17) - which are present in the sun and in cool stellar atmospheres. These new spectroscopic constants make it possible to predict very accurate positions of CO lines at any J-values, especially at very high rotational excitation (up to J around 135). Earlier proposed identifications of CO lines at large J-values are checked, and some incorrect identifications in sunspot spectra are found. The present accurate line positions are also compared with predictions from other available sets of molecular constants. It is concluded that the present improved sets of molecular constants are the most appropriate to all problems of high-resolution stellar and solar spectroscopy at any J- and v-values, particularly for synthetic spectra of cool stars.

Sauval, A. J.↗
NASA NTRS1988

The gamma 1 and gamma 3 bands of (16)O3: Line positions and intensities

Using 0.005/cm-resolution Fourier transform spectra of samples of ozone, the gamma 1 and gamma 3 bands of (16)O3 have been reanalyzed to obtain accurate line positions and an extended set of upper state rotational levels (J up to 69, K sub a up to 20). Combined with the available microwave data, these upper state rotational levels were satisfactorily fitted using a Hamiltonian which takes explicitly into account the strong Coriolis interaction affecting the rotational levels of these two interacting states. In addition, 350 relative line intensities were measured from which the rotational expansions of the transition moment operators for the gamma 1 and gamma 3 states have been deduced. Finally, a complete listing of line positions, intensities, and lower state energies of the gamma 1 and gamma 3 bands of (16)O3 has been generated.

Flaud, J.-M.↗
NASA NTRS1975

Line positions of H2O in the 1.33 to 1.45 micron region

Results are presented for an experimental investigation, using a vacuum IR spectrometer, of the line positions and strengths of water vapor in the spectral region from 6900 to 7500 kaysers. The line-center frequencies of the vibration-rotation transitions of the five H2O bands in this spectral interval are determined along with the rotational levels of the (101), (200), (021), (120), and (002) states. It is noted that several of the upper-state levels are perturbed by resonance effects involving either Fermi coupling or Coriolis coupling of the near-resonance levels of various states. Tables are provided which list the measured line-center frequencies, upper- and lower-state rotational quantum numbers, ground-state energy levels, line strengths, and band assignments. It is shown that the (101) and (021) bands are type A with origins at 7249.811 and 6871.51 kaysers, respectively, while the (200), (002), and (120) bands are type B with origins at 7201.540, 7445.07, and 6775.10 kaysers, respectively.

Toth, R. A.↗
NASA NTRS2005

Measurements of Line Positions and Strengths of HD O-18 and D2 O-18 in the 2500-4280 cm(exp -1) Region

Measurements of line positions and strengths of D2 O-18 and HD O-18 were obtained with a Fourier transform spectrometer. The data were analyzed to obtain energy levels of the (100), (020), and (001) vibrational states of HD O-18 and the (001) and (011) states of D2 O-18 and the vibrational bands of these states connected to the ground state covered the spectral region from 2500 to 4278 cm(exp -1). 456 absorption lines of D2 O-18 and 856 lines of HD O-18 were assigned from the spectra. The measurements were of oxygen-18 enriched samples of deuterated water vapor and the spectra also contained features of HD O-16, D2 O-16, H2 O-16, H2 O-17 and H2 O-18 of which several were used as frequency calibration standards.

Fourier transform spectrometer (FTS)↗
NASA NTRS1993

The v 1 -v 2 , v 3 -v 2 , v 1 , and v 3 bands of H 2 16 O: line positions and strengths

High-resolution spectra of H 2 16 O were recorded with a Fourier-transform spectrometer covering transitions in the (100)-(010), (001)-(010), (100)-(000), and (001)-(000) bands. The measured line frequencies were used to determine high accuracy values of rotational energy levels in the (100) and (001) vibrational states. The experimental results provide a more accurate representation of the line positions and strengths than those presently available for these bands.

Fourier-transform↗
NASA NTRS1991

The Fundamental Quadrupole Band of (14)N2: Line Positions from High-Resolution Stratospheric Solar Absorption Spectra

The purpose of this note is to report accurate measurements of the positions of O- and S-branch lines of the (1-0) vibration-rotation quadrupole band of molecular nitrogen ((14)N2) and improved Dunham coefficients derived from a simultaneous least-squares analysis of these measurements and selected infrared and far infrared data taken from the literature. The new measurements have been derived from stratospheric solar occultation spectra recorded with Fourier transform spectrometer (FTS) instruments operated at unapodized spectral resolutions of 0.002 and 0.01 /cm. The motivation for the present investigation is the need for improved N2 line parameters for use in IR atmospheric remote sensing investigations. The S branch of the N2 (1-0) quadrupole band is ideal for calibrating the line-of-sight airmasses of atmospheric spectra since the strongest lines are well placed in an atmospheric window, their absorption is relatively insensitive to temperature and is moderately strong (typical line center depths of 10 to 50% in high-resolution ground-based solar spectra and in lower stratospheric solar occultation spectra), and the volume mixing ratio of nitrogen is constant in the atmosphere and well known. However, a recent investigation has'shown the need to improve the accuracies of the N2 fine positions, intensities, air-broadened half-widths, and their temperature dependences to fully exploit this calibration capability (1). The present investigation addresses the problem of improving the accuracy of the N2 line positions.

Rinsland, C. P.↗
NASA NTRS1988

Line positions and intensities for the gamma 1 + gamma 2 and gamma 2 + gamma 3 bands of (16)O3

Using 0.005 cm-resolution Fourier transform spectra of (16)O3, generated by electric discharge from a greater than 99.98 percent pure sample of (16)O3, an extensive analysis of the gamma 1 + gamma 2 and the gamma 2 + gamma 3 bands in the 5.7 micron region was performed. The rotational energy levels of the upper (110) and (011) vibrational states of (16)O3 were reproduced within their experimental uncertainties using a Hamiltonian which takes explicitly into account the Coriolis-type interaction occurring between the rotational energy levels of both states. Improved vibrational energies and rotational and coupling constants were also derived for the (110) and (011) states. Precise transition moment constants for these two bands were deduced from analysis of 220 measured line intensities. Finally, a complete list of line positions, intensities, and lower state energies for both bands has been generated.

Devi, V. Malathy↗
NASA NTRS1985

Line positions and strengths of CO2 in the 1200-1430/cm region

A study is reported in which the vibrational rotation spectrum of CO2 in the 1200-1430/cm region has been studied at a 0.005/cm resolution with a Fourier transform spectrometer. The positions and strengths of lines in the 10001-00001 bands of the species 628, 627, and 638 and the 11101-01101 and 11102-01101 bands of 628 have been measured and analyzed. Based on the results obtained, the band center frequencies, upper and lower state vibrational constants, band strengths, and coefficients in the F factor expression are determined.

Toth, R. A.↗
NASA NTRS1991

The fundamental quadrupole band of (N-14)2 - Line positions from high-resolution stratospheric solar absorption spectra

Accurate measurements of the positions of O- and S-branch lines of the (1-0) vibration-rotation quadrupole band of molecular nitrogen (N-14)2 are reported. Improved Dunham coefficients were derived from a simultaneous least squares analysis of these measurements and selected infrared and far infrared data. The new measurements were performed using stratospheric solar occultation spectra recorded with Fourier transform spectrometer instruments, operated at unapodized spectral resolutions of 0.002 and 0.01/cm.

Rinsland, C. P.↗
NASA NTRS1988

Measured line positions and strengths of methane between 5500 and 6180/cm

Calculations for the positions and strengths of over 2000 methane absorption lines stronger than 0.0001/sq cm per atm have been obtained in the 5500-6180/cm spectral region. Spectra were obtained at room temperature using the Fourier transform spectrometer at the Kitt Peak National Observatory solar telescope. The 2nu3 band strength of C-12H4 was shown to be 1.641/sq cm per atm. A Herman-Wallis-type correction of 1 + 0.0298 m + 0.000536 sq m was also found.

Margolis, Jack S.↗