Department of Physics, University of Texas, Austin, Texas 78712, USA.
J Chem Phys. 2009 Nov 14;131(18):181102. doi: 10.1063/1.3263609.
Based on a recent ab initio interaction-induced dipole surface of collisionally interacting molecular hydrogen pairs H(2)-H(2), we compute the binary absorption coefficients at wavelengths near 5 microm at temperatures of 77.5 and 297 K for comparison with existing laboratory measurements. We observe satisfactory agreement of the measurements with our calculations, thereby concluding an earlier study [Gustafsson et al., J. Chem. Phys. 119, 12264 (2003)], which was based on an ab initio interaction-induced dipole surface that was inadequate for the 5 microm band.
基于最近碰撞相互作用的分子氢对 H(2)-H(2)的从头算相互诱导偶极子表面，我们计算了在 77.5 和 297 K 温度下接近 5 微米波长的二元吸收系数，以便与现有的实验室测量进行比较。我们观察到测量值与我们的计算值之间令人满意的一致性，从而得出了早先的研究结论[Gustafsson 等人，J. Chem. Phys. 119, 12264 (2003)]，该研究基于一个对 5 微米波段不够充分的从头算相互诱导偶极子表面。
