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

Journal Article · Wed Mar 01 00:00:00 EST 1989 · Phys. Rev. A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.39.2434· OSTI ID:6397264

Meyer, W; Frommhold, L; Birnbaum, G

For the computation of the induced dipole moments, the collisional H/sub 2/-H/sub 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/sub 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/sup -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.

• Research Organization: Fachbereich Chemie, Universitaet Kaiserslautern, Erwin-Schroedinger-Strasse, Postfach 3049, D-6750 Kaiserslautern, Federal Republic of Germany
• OSTI ID: 6397264
• Journal Information: Phys. Rev. A; (United States), Vol. 39:5
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
HYDROGEN
ABSORPTION SPECTRA
DIPOLE MOMENTS
INFRARED RADIATION
LINE WIDTHS
LOW TEMPERATURE
MOLECULES
PAIRING ENERGY
SELF-CONSISTENT FIELD
BINDING ENERGY
ELECTROMAGNETIC RADIATION
ELEMENTS
ENERGY
NONMETALS
RADIATIONS
SPECTRA
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory