scholarly journals The Calculation of rotational energy levels and rotational line intensities in diatomic molecules

1970 ◽  
Author(s):  
Jon T Hougen
Keyword(s):  
Diatomic Molecules ◽  
Energy Levels ◽  
Rotational Energy ◽  
Rotational Line ◽  
Line Intensities

THE ROTATIONAL ENERGY LEVELS OF DIATOMIC MOLECULES IN 4Σ ELECTRONIC STATES

1962 ◽  
Vol 40 (5) ◽  
pp. 598-606 ◽  
Author(s):  
Jon T. Hougen
Keyword(s):  
Experimental Data ◽  
Diatomic Molecules ◽  
Energy Levels ◽  
Electronic States ◽  
Rotational Energy

Expressions are derived for the rotational energy levels of diatomic molecules in 4Σ states. These expressions contain two rho-type doubling parameters (γ's), and thus differ from earlier expressions which contain only one such parameter. The new expressions are in better agreement with the experimental data, though some discrepancy still exists.

On the vibration–rotational energy levels of the hydrogen molecular ion HD+

1985 ◽  
Vol 63 (9) ◽  
pp. 1201-1204 ◽  
Author(s):  
L. Wolniewicz ◽  
J. D. Poll
Keyword(s):  
Diatomic Molecules ◽  
Energy Levels ◽  
Rotational Energy ◽  
New Method ◽  
Dissociation Limit ◽  
Radiative Effects ◽  
Vibrational States ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion ◽  
Quantum Numbers

A new method for calculating vibration–rotational energies of diatomic molecules is discussed and applied to the case of HD+. This method is designed to obtain accurate results for all vibrational states including those close to the dissociation limit. Nonadiabatic, relativistic, and radiative effects are taken into account for all the bound vibrational states with rotational quantum numbers J ≤ 5; the estimated accuracy is of the order of 0.001 cm−1.

H218O: line positions and intensities between 9500 and 11 500 cm−1. The (041), (220), (121), (300), (201), (102), and (003) interacting states

1987 ◽  
Vol 65 (7) ◽  
pp. 777-789 ◽  
Author(s):  
J. -P. Chevillard ◽  
J. -Y. Mandin ◽  
J.-M. Flaud ◽  
C. Camy-Peyret
Keyword(s):  
Fourier Transform ◽  
Water Vapor ◽  
Energy Levels ◽  
Rotational Energy ◽  
Fourier Transform Spectrometer ◽  
Vibrational States ◽  
Line Intensities ◽  
Line Positions ◽  
Average Uncertainty

The spectrum of 18O-enriched water vapor has been recorded between 9500 and 11 500 cm−1, with the aid of a Fourier-transform spectrometer. Its analysis has allowed the determination of 419 accurate rotational energy levels belonging to seven interacting vibrational states of H218O: (041), (220), (121), (300), (201), (102), and (003). Moreover, 622 line intensities belonging to the 4ν2 + ν3, 2ν1 + 2ν2, ν1 + 2ν2 + ν3, 3ν1, 2ν1 + ν3, ν1 + 2ν3, and 3ν3 bands have been measured with an average uncertainty of 6%.

: line positions and intensities between 9500 and 11500 cm−1. The interacting vibrational states (041), (220), (121), (022), (300), (201), (102), and (003)

1989 ◽  
Vol 67 (11) ◽  
pp. 1065-1084 ◽  
Author(s):  
J.-P. Chevillard ◽  
J.-Y. Mandin ◽  
J.-M. Flaud ◽  
C. Camy-Peyret
Keyword(s):  
Fourier Transform ◽  
Water Vapor ◽  
Energy Levels ◽  
Rotational Energy ◽  
Vibrational States ◽  
Line Intensities ◽  
Measured Line ◽  
Fourier Transform Spectra ◽  
Line Positions ◽  
Average Uncertainty

Water vapor Fourier-transform spectra (0.015 cm−1 resolution) were analyzed between 9500 and 11500 cm−1. Accurate values of 557 rotational energy levels, belonging to the interacting vibrational states (041), (220), (121), (022), (300), (201), (102), and (003) of the first decad of [Formula: see text], were determined. Moreover, 718 line intensities were accurately measured (7% uncertainty). To increase the number of experimental intensities (needed for atmospheric applications), a faster method, using the measured line depths, has made it possible to obtain 1695 additional intensities, with an average uncertainty of about 15%.

Laser photofragment spectroscopy of near-threshold resonances in SiH +

1988 ◽  
Vol 324 (1578) ◽  
pp. 233-246 ◽  
Keyword(s):  
Ion Beam ◽  
Energy Levels ◽  
Experimental Information ◽  
Rotational Line ◽  
Line Intensities ◽  
Photodissociation Spectrum ◽  
Hyperfine Splittings ◽  
Fast Ion ◽  
Threshold Resonances ◽  
Near Threshold

Near-threshold resonances in the photodissociation cross section of SiH + have been recorded by the detection of photofragment Si + ions. The photodissociation spectrum is found to be dominated by Feshbach resonances. The first evidence for multichannel resonances in the photodissociation spectrum of a diatomic molecule is presented. Laser photodissociation spectra between 15600 cm -1 and 18750 cm -1 were recorded at a resolution of 0.0012 cm -1 by coaxial laser irradiation of a fast ion beam of SiH + . Over 70 transitions were observed, the majority of which involve excited-state levels (resonances) that lie between the Si + (2P|) + H ( 2 S) and Si+(2Pi) + H ( 2 S) dissociation limits, which are separated by 287 cm -1 . The assignments were made by combining experimental information with predictions of the vibrational and rotational energy levels obtained by numerical solution of the radial Schrodinger equation and calculations of the rotational line intensities. The experimental data were obtained by measurement of the transition frequencies, line intensities, line widths and hyperfine splittings and through examination of the effect of laser power on the linewidth. The kinetic energy released on dissociation and the photofragment angular distribution were also determined.

Calculated energy levels and intensities for the ν1 + ν2 and 3ν2 bands of HDO

1986 ◽  
Vol 64 (6) ◽  
pp. 736-742 ◽  
Author(s):  
A. Perrin ◽  
C. Camy-Peyret ◽  
J. -M. Flaud
Keyword(s):  
Least Squares ◽  
Strong Influence ◽  
Energy Levels ◽  
Rotational Energy ◽  
Transition Moment ◽  
Synthetic Spectrum ◽  
Vibrational States ◽  
Line Intensities ◽  
Least Squares Fit ◽  
Line Positions

A Hamiltonian taking into account both Fermi- and Coriolis-type interactions has been used to reproduce very satisfactorily the available rotational energy levels of the (1 1 0) and (0 3 0) interacting vibrational states of HDO. Then, a least squares fit of the line intensities of the ν1 + ν2 and 3ν2 bands of HDO has provided us with the transformed transition-moment operators of these two bands expanded in a form adapted to the Cs symmetry type of the molecule. The strong influence of the resonances on both line positions and intensities has been exemplified. Finally, the synthetic spectrum of the ν1 + ν2 and 3ν2 hybrid bands of HDO has been computed.

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