Quantum calculations for line shapes in Raman spectra of molecular nitrogen

摘要: Using previously described close coupling (CC) and coupled states (CS) cross sections for N2–N2 collisions [J. Chem. Phys. 104, 7572 (1996)], we have calculated CARS linewidths at room temperature below. Agreement with experimental values is quite good but predictions become increasingly too large lower temperatures, errors reaching 10%–30% 113 K. We believe these low discrepancies reflect in the intermolecular potential used here. To obtain higher temperatures energy corrected sudden (ECS) approximation, taking fundamental sections, σ(0.0→J1,J2), from CC–CS calculations extended to collision energies additional CS infinite order (IOS) calculations: ECS scaling distance, lc was chosen by fitting 300 K results. In general, find rather agreement 1500 K, although it appears that smaller of are more appropriate tempe...