Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials

Lennard–Jones parameters for use in combustion modeling, as transport parameters and in pressure-dependent rate-coefficient calculations as collision rate parameters, are calculated from accurate full-dimensional intermolecular potentials. Several first-principles theoretical methods are considered. In the simplest approach, the intermolecular potential is spherically averaged and used to determine Lennard–Jones parameters. This method works...