Line positions and intensities for the 2ν2, ν1, and ν3 bands of H218O

1980 ◽  
Vol 58 (12) ◽  
pp. 1748-1757 ◽  
Author(s):  
J.-M. Flaud ◽  
C. Camy-Peyret ◽  
R. A. Toth
Keyword(s):  
Dipole Moment ◽  
Transition Moment ◽  
Complete Spectrum ◽  
Normal Coordinates ◽  
Line Intensities ◽  
Line Positions

A very good fit of 434 line intensities of the 2ν2, ν1 and ν3 bands of H218O has been performed leading to the determination of the constants involved in the expansion of the transformed transition moment operators relative to these three bands. It has been possible to derive the values of the coefficients of the expansion of the dipole moment with respect to normal coordinates: 22μx = 0.013 ± 0.003 D, 1μx = −0.020908 ± 0.00023 D, 3μx = 0.096867 ± 0.00099 D.Moreover, using the constants determined from the fit, the complete spectrum of the 2ν2, ν1 and ν3 bands of H218O has been computed including line positions, intensities, and assignments.

Absolute line intensities for the ν3 band of oxirane (C2H4O)

2013 ◽  
Vol 91 (11) ◽  
pp. 906-909 ◽  
Author(s):  
M. Ngom ◽  
J.-M. Flaud ◽  
F. Kwabia Tchana ◽  
W.J. Lafferty ◽  
X. Landsheere ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Ethylene Oxide ◽  
Transition Moment ◽  
Line Intensities ◽  
Fourier Transform Spectra ◽  
Line Positions ◽  
Individual Line

Seven Fourier transform spectra of the ν3 band of oxirane (ethylene oxide) have been recorded with different pressures and used to derive individual line intensities. These line intensities were satisfactorily fit leading to accurate transition moment constants. An atlas of line positions and intensities has been generated.

Measurements of line intensities and determination of transition moment parameters from experimental data for the ν1 and ν3 bands of D232S

2008 ◽  
Vol 250 (2) ◽  
pp. 117-125 ◽  
Author(s):  
J. Lamouroux ◽  
L. Régalia-Jarlot ◽  
Vl.G. Tyuterev ◽  
X. Thomas ◽  
P. Von der Heyden ◽  
...  
Keyword(s):  
Experimental Data ◽  
Transition Moment ◽  
Line Intensities

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%.

On the problem of determination of the sign of the dipole moment derivative in normal coordinates: HCN

1990 ◽  
Vol 220 ◽  
pp. 279-285 ◽  
Author(s):  
Wagner B. De Almeida ◽  
J.Simon Craw ◽  
Alan Hinchliffe
Keyword(s):  
Dipole Moment ◽  
Normal Coordinates

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.

H218O: The (030), (110), and (011) interacting states. Line positions and intensities for the 3ν2, ν1 + ν2, and ν2 + ν3 bands

1985 ◽  
Vol 63 (8) ◽  
pp. 1112-1127 ◽  
Author(s):  
J.-P. Chevillard ◽  
J.-Y. Mandin ◽  
J.-M. Flaud ◽  
C. Camy-Peyret
Keyword(s):  
Vibrational State ◽  
Energy Levels ◽  
Fourier Transform Spectrometer ◽  
Vibrational States ◽  
Line Intensities ◽  
Moment Operator ◽  
Line Positions ◽  
Fermi Type ◽  
Effective Constants

The spectrum of oxygen-18 enriched water vapor was recorded between 4400 and 6100 cm−1 with the aid of a Fourier transform spectrometer. Its analysis allowed the determination of 60 energy levels of the (030) vibrational state of H218O and improvements in the knowledge of the energy levels belonging to the (110) and (011) vibrational states of this molecule. A fit of 330 rotational levels of the (030), (110), and (011) states was performed using 54 effective constants and taking into account the Coriolis-type and Fermi-type interactions. Moreover, 853 line intensities belonging to the 3ν2, ν1 + ν2, and ν2 + ν3 bands were measured. The constants involved in the rotational expansion of the transformed transition moment operator corresponding to these bands were determined through a fit of these line intensities. The constants obtained were then used to compute the whole spectrum of the 3ν2, ν1 + ν2, and ν2 + ν3 bands of H218O. This spectrum should be of interest for atmospheric studies.

A new computational strategy to calculate the surface energy of a dipolar crystal surface

CrystEngComm ◽  
2021 ◽  
Author(s):  
Marco Bruno ◽  
Stefano Ghignone
Keyword(s):  
Dipole Moment ◽  
Surface Energy ◽  
Energy Surface ◽  
Crystal Surface ◽  
Computational Strategy

Determination of the energy surface, γ_((hkl)) (J/m2), of crystal polar faces is a very difficult task, for the presence of a dipole moment perpendicular to these surfaces that prevents the...

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