The H2–H complex: Interaction-induced dipole surface and infrared absorption spectra

The H2–H complex : Interaction-induced dipole surface and infrared absorption spectra

Upprättat; 2003; 20141020 (maggus)
A quantum chemical dipole surface of interacting H2–H pairs is obtained and collision-induced absorption spectra are computed for temperatures from 200 to 1000 K and frequencies from 0 to 6000 cm−1. The effect of the anisotropy of the potential energy is investigated and turns out to be almost negligible at the temperature for which a close-coupled quantum calculation was done. The smallness of the effect stems from the short range character of the anisotropic potential components for H2–H. Accordingly the isotropic potential approximation could be applied in most of the present calculations. The accuracy of the dipole surface as well as that of the ab initiopotential energy surface that enters the calculations of the spectra are believed to permit prediction of absolute spectral intensities with an accuracy in the 5% range.

Frommhold, LotharUniversity of Texas, Physics Department (författare)
Meyer, WilfriedFachbereich Chemie, Universität Kaiserslautern, Germany (författare)
University of Texas, Physics DepartmentFachbereich Chemie, Universität Kaiserslautern, Germany (creator_code:org_t)

Ingår i:Journal of Chemical Physics: AIP Publishing118:4, s. 1667-14720021-96061089-7690

Av författaren/redakt...: Gustafsson, Magn ...; Frommhold, Lotha ...; Meyer, Wilfried

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