The HD–He complex: Interaction-induced dipole surface and infrared absorption spectra

The HD–He complex : Interaction-induced dipole surface and infrared absorption spectra

Upprättat; 2001; 20141020 (maggus)
The collision-induced dipole surface of an HD molecule interacting with an He atom is derived from the ab initio dipole data of the H2–He complex [Gustafsson et al., J. Chem. Phys. 113, 3641, (2000)]. Collision-induced absorption spectra of gaseous mixtures of deuterium hydride and helium in the rotational and fundamental bands of HD are calculated, for comparison with an existing measurement taken at a temperature of 77 K. To that end, we integrate the close-coupled, radial Schrödinger equations, accounting for the anisotropy of the HD–He interaction potential. The computed absorption spectra generally agree reasonably well with the observed spectral profiles and intensities of the collision-induced spectra. We also consider the interference phenomena of the HD permanent dipole with the interaction-induced, supramolecular dipole by computing the wings of various R(j) lines and of the P1(1) line in single, binary collision limit. For comparison, the line broadening and shift for the P and R line shape parameters are also computed using the impact approximation. The close-coupled treatment of our calculation of the spectral profiles accounts for rotational level mixing in a nonperturbative manner. The treatment is fully quantum-mechanical and takes into account single binary collisions of HD and He.

Ingår i:Journal of Chemical Physics: AIP Publishing115:12, s. 5427-54320021-96061089-7690

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