Line shapes of the fundamental vibration-rotation-phonon and pure rotation-phonon spectra in HD

1995 ◽  
Author(s):  
R. M. Herman ◽  
B. Weiner ◽  
P. B. Shaw
Keyword(s):  
Fundamental Vibration ◽  
Line Shapes ◽  
Pure Rotation ◽  
Phonon Spectra ◽  
Vibration Rotation

Infrared spectra, rotational correlation functions, and intermolecular mean squared torques in compressed gaseous methane

1968 ◽  
Vol 46 (11) ◽  
pp. 1331-1340 ◽  
Author(s):  
R. L. Armstrong ◽  
S. M. Blumenfeld ◽  
C. G. Gray
Keyword(s):  
Correlation Functions ◽  
Theoretical Calculations ◽  
Dominant Contribution ◽  
Dispersion Interactions ◽  
Fundamental Vibration ◽  
Order Of Magnitude ◽  
The Mean ◽  
Vibration Rotation ◽  
Experimental Values ◽  
Rotational Correlation

Extensive measurements of the methane ν3 and ν4 fundamental vibration–rotation bands in CH4–He mixtures and the ν3 band in CH4–He, CH4–N2, and CD4–He mixtures have been carried out in infrared absorption at 295 °K to pressures of 3000 atm. Some profiles of the ν3 band in CH4–Ar mixtures and in pure CH4 have also been obtained. Rotational correlation functions, band moments, and intermolecular mean squared torques have been determined from the ν3 band profiles. Theoretical calculations of the mean squared torque due to anisotropic multipolar, induction and dispersion interactions have been carried out. The theoretical and experimental torques are in order-of-magnitude agreement for the CH4–N2 and CH4–CH4 systems; for CH4–He, CD4–He, and CH4–Ar the theoretical values are two to three orders of magnitude too small to account for the experimental values, indicating that in these cases the dominant contribution to the torques is given by the anisotropic overlap forces.

Pressure broadening studies on vibration-rotation bands, I. The determination of line widths

1959 ◽  
Vol 251 (1267) ◽  
pp. 458-474 ◽  
Keyword(s):  
Carbon Monoxide ◽  
Pressure Broadening ◽  
Fundamental Vibration ◽  
Deuterium Chloride ◽  
Line Widths ◽  
Vibration Rotation

Methods for determining the true widths of lines in simple vibration-rotation bands have been considered, and a procedure has been devised for studying the effect of added gases upon the line widths in the fundamental vibration bands of deuterium chloride and carbon monoxide

INFLUENCE OF VIBRATION–ROTATION INTERACTION ON THE INTENSITIES OF PURE ROTATION LINES OF DIATOMIC MOLECULES

1956 ◽  
Vol 34 (11) ◽  
pp. 1119-1125 ◽  
Author(s):  
Robert Herman ◽  
Robert J. Rubin
Keyword(s):  
Line Intensity ◽  
Anharmonic Oscillator ◽  
Diatomic Molecules ◽  
Potential Energy Function ◽  
Complete Agreement ◽  
Contact Transformation ◽  
First Order ◽  
Pure Rotation ◽  
Rotation Line ◽  
Vibration Rotation

The magnitude of the effect of the vibration–rotation interaction on the intensities of pure rotation lines of diatomic molecules has been calculated for two different molecular models, the anharmonic oscillator and the rotating Morse or Pekeris oscillator. The intensity correction for the anharmonic oscillator has been obtained by adapting the contact transformation formalism for calculating second-order corrections to the energy to the calculation of first-order corrections to the matrix elements of the electric moment as suggested by H. H. Nielsen. The correction to the line intensity for vibrationless transitions of the anharmonic oscillator is found to be[Formula: see text]The results obtained here are also in complete agreement, to first order, with the results obtained earlier by Herman and Wallis for the 1–0 and 2–0 vibration–rotation line intensities. In the case of the Pekeris or rotating Morse oscillator the correction to the pure rotation line intensity is of the same form as above, namely,[Formula: see text]but exhibits minor differences which can be explained in terms of the difference in the vibrational potential energy function in the two cases.

Multi-isotopologue analyses of new vibration–rotation and pure rotation spectra of ZnH and CdH

2006 ◽  
Vol 237 (1) ◽  
pp. 87-96 ◽  
Author(s):  
Alireza Shayesteh ◽  
Robert J. Le Roy ◽  
Thomas D. Varberg ◽  
Peter F. Bernath
Keyword(s):  
Pure Rotation ◽  
Vibration Rotation

A spectroscopic study of HCP, the phosphorus analogue of hydrocyanic acid

1969 ◽  
Vol 47 (8) ◽  
pp. 893-920 ◽  
Author(s):  
J. W. C. Johns ◽  
H. F. Shurvell ◽  
J. K. Tyler
Keyword(s):  
Energy Levels ◽  
Hydrocyanic Acid ◽  
Ultraviolet Absorption Spectrum ◽  
Triplet States ◽  
Fundamental Vibration ◽  
Excited Triplet ◽  
Singlet States ◽  
State Formula ◽  
Excited Singlet States ◽  
Vibration Rotation

The ultraviolet absorption spectrum of HCP has been observed from 4100 Å to about 2350 Å, and seven electronic transitions have been identified. Three of these transitions involve excited singlet states and four of them involve excited triplet states. The symmetries, energies, and equilibrium conformations of these states are listed below:[Formula: see text]Some observations have also been made on the vibration–rotation energy levels of the ground electronic state, [Formula: see text], of HCP. The fundamental vibration frequencies (in cm−1) are ν1 = 3216.9, ν2 = 674.7, and ν3 = 1278.4.

Infrared spectrum of the fundamental vibration-rotation band of 3.SIGMA.- oxoniumylidene (OH+)

1985 ◽  
Vol 89 (17) ◽  
pp. 3614-3617 ◽  
Author(s):  
Mark W. Crofton ◽  
Robert S. Altman ◽  
Mary Frances Jagod ◽  
Takeshi Oka
Keyword(s):  
Infrared Spectrum ◽  
Fundamental Vibration ◽  
Rotation Band ◽  
Vibration Rotation

A vibration-rotation band of monodeuteromethane

1953 ◽  
Vol 216 (1125) ◽  
pp. 143-152 ◽  
Keyword(s):  
Energy Levels ◽  
High Dispersion ◽  
Vibration Band ◽  
Hydrogen Atoms ◽  
Vibrational States ◽  
Fundamental Vibration ◽  
Type Band ◽  
Vibration Rotation ◽  
Two Sides ◽  
Very High

The fundamental vibration band of monodeuteromethane near 4-5 μ , connected with the stretching of the C—D bond, has been reinvestigated with very high dispersion. It provides a good example of well-resolved parallel-type band structure of a symmetric top molecule in which the K splitting of P and R lines is clearly seen. Alternations of intensity are also found in accordance with the nuclear spin of the three hydrogen atoms. The rotational constants B 0 and B 1 have been determined, giving r 0 (C—H) = 1.0924Å. The centrifugal stretching coefficient D J and its variation in the different vibrational states have also been measured. Analysis of the K splitting of the R and P lines reveals an anomaly between the sets on the two sides of the band origin, which seems to suggest that some unforeseen molecular interaction is neglected in the method at present accepted for calculating the molecular rotational energy levels.

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