Collisional broadening and spectral shapes of absorption lines of free and nanopore-confined O-2 gas
This paper presents fully ab initio calculations of the broadenings and spectral shapes of O-2 infrared absorption lines in a free gas and when confined in nanoporous media. These calculations are performed, without use of any adjusted parameter, using a recently proposed approach [Phys. Rev. A 87, 013403 (2013)] that is based on requantized classical molecular-dynamics simulations. This involves