화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.4, 1667-1672, 2003
The H-2-H complex: Interaction-induced dipole surface and infrared absorption spectra
A quantum chemical dipole surface of interacting H-2-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 H-2-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 initio potential 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. (C) 2003 American Institute of Physics.