Quantum mechanical calculation of the collision-induced absorption spectra of N2-N2 with anisotropic interactions.
We present quantum mechanical calculations of the collision-induced absorption spectra of nitrogen molecules, using ab initio dipole moment and potential energy surfaces. Collision-induced spectra are first calculated using the isotropic interaction approximation. Then, we improve upon these results by considering the full anisotropic interaction potential. We also develop the computationally less expensive coupled-states approximation for calculating collision-induced spectra and validate this approximation by comparing the results to numerically exact close-coupling calculations for low energies. Angular localization of the scattering wave functions due to anisotropic interactions affects the line strength at low energies by two orders of magnitude. The effect of anisotropy decreases at higher energy, which validates the isotropic interaction approximation as a high-temperature approximation for calculating collision-induced spectra. Agreement with experimental data is reasonable in the isotropic interaction approximation, and improves when the full anisotropic potential is considered. Calculated absorption coefficients are tabulated for application in atmospheric modeling.
Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Nijmegen, The Netherlands.
Tijs
T
Karman
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
Evangelos
E
Miliordos
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
Katharine L C
KL
Hunt
Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Nijmegen, The Netherlands.
Gerrit C
GC
Groenenboom
Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Nijmegen, The Netherlands.
Ad
A
van der Avoird