Heavy rare-gas atomic pairs and the "double penalty" issue: Isotropic Raman lineshapes by Kr2, Xe2, and KrXe at room temperature.

摘要: We report absolutely calibrated isotropic Raman lineshapes for Kr2 and Xe2 KrXe at 294.5 K compare them to quantum-mechanically generated by using state-of-the-art second-order Moller-Plesset DFT/B3LYP data sets the induced mean dipole polarizability ᾱ. A very good agreement between numerical experimental was observed but large uncertainty margins short frequency interval probed in our experiment prevented us from rating on a more refined scale performance of tested ᾱ models. These drawbacks are inherent spectrum measurements amplified dissimilar pairs because, such systems spectra, unreliable operation subtracting optical signals comparable magnitude occurs twice per shift value, thus penalizing quality measured data. In light findings previously reported evidence about related electric properties KrXe, we left with no doubt as consistency induced-polarizability interatomic-potential used these three level accuracy.