Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

Rototranslational absorption spectra of H 2 - H 2 pairs in the far infrared

Rototranslational absorption spectra of H 2 - H 2 pairs in the far infrared For the computation of the induced dipole moments, the collisional H 2 - H 2 complex is treated as a molecule in the self-consistent field and size-consistent, coupled electron pair approximations. The basis set accounts for 95% of the correlation energies and separates correctly at distant range. The average of the induced dipole components is obtained for the case of both H 2 molecules in the vibrational groundstate (v=v ’ =0) and recast in a simple but accurate analytical form. The analytical dipole expression is used for computations of the spectral moments (sum rules) and line shapes of the collision-induced rototranslational absorption spectra of molecular hydrogen in the far infrared, over a range of frequencies from 0 to 2200 cm - 1 , and for temperatures from 77 to 300 K, using a quantum formalism. Proven isotropic potential models are input. Numerical consistency of the line-shape calculations with the sum rules is observed at the 1% level. The comparison of the computational results with the available measurements shows agreement within the estimated uncertainties of the measurements of typically better than 10%. This fact suggests that the theory is capable of predicting these spectra reliably at temperatures for which no measurements exist. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review A American Physical Society (APS)

Rototranslational absorption spectra of H 2 - H 2 pairs in the far infrared

Meyer, Wilfried
Physical Review A , Volume 39 (5) – Mar 1, 1989
Download PDF
15 pages

Loading next page...
 
/lp/american-physical-society-aps/rototranslational-absorption-spectra-of-h-2-h-2-pairs-in-the-far-7JXmiGIU3w

References

References for this paper are not available at this time. We will be adding them shortly, thank you for your patience.

Publisher
American Physical Society (APS)
Copyright
Copyright © 1989 The American Physical Society
ISSN
1094-1622
DOI
10.1103/PhysRevA.39.2434
Publisher site
See Article on Publisher Site

Abstract

For the computation of the induced dipole moments, the collisional H 2 - H 2 complex is treated as a molecule in the self-consistent field and size-consistent, coupled electron pair approximations. The basis set accounts for 95% of the correlation energies and separates correctly at distant range. The average of the induced dipole components is obtained for the case of both H 2 molecules in the vibrational groundstate (v=v ’ =0) and recast in a simple but accurate analytical form. The analytical dipole expression is used for computations of the spectral moments (sum rules) and line shapes of the collision-induced rototranslational absorption spectra of molecular hydrogen in the far infrared, over a range of frequencies from 0 to 2200 cm - 1 , and for temperatures from 77 to 300 K, using a quantum formalism. Proven isotropic potential models are input. Numerical consistency of the line-shape calculations with the sum rules is observed at the 1% level. The comparison of the computational results with the available measurements shows agreement within the estimated uncertainties of the measurements of typically better than 10%. This fact suggests that the theory is capable of predicting these spectra reliably at temperatures for which no measurements exist.

Journal

Physical Review A – American Physical Society (APS)

Published: Mar 1, 1989

There are no references for this article.