Molecular dynamics simulations for CO2 spectra. II. The far infrared collision-induced absorption band

摘要: Classical molecular dynamics simulations have been carried out for gaseous CO2 starting from various anisotropic intermolecular potential energy surfaces. Through calculations a large number of molecules treated as rigid rotors, the time evolution interaction-induced electric dipole vector is obtained and Laplace transform its autocorrelation function gives collision-induced absorption rototranslational spectrum. The results are successfully compared with those previous similar before studies influences induced-dipole components made. calculated spectra show significant sensitivity to forces consistently analyses limited spectral moments. present also demonstrate importance vibrational back-induction contributions induced dipole. Comparisons between measured far infrared (0–250 cm−1) at different temperatures without us...