Improved Quantum-Classical Treatment of N₂-N₂ Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets.

ABSTRACT: In this study, complete (i.e., including all vibrational quantum numbers in an N₂ vibrational ladder) data sets of vibration-to-vibration and vibration-to-translation rate coefficients for N₂-N₂ collisions are explicitly computed along with transport properties (shear and bulk viscosity, thermal conductivity, and self-diffusion) in the temperature range 100-9000 K. To reach this goal, we improved a mixed quantum-classical (MQC) dynamics approach by lifting the constraint of a Morse treatment of the vibrational wave function and intramolecular potential and permitting the use of more realistic and flexible representations. The new formulation has also allowed us to separately analyze the role of intra- and intermolecular potentials on the calculated r

SUBMITTER: Hong Q 

PROVIDER: S-EPMC10720385 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature