N2–Kr interaction: A multiproperty analysis

Abstract

An earlier anisotropic N 2 -Kr potential energy surface ͓Chem. Phys. Lett. 88, 197 ͑1982͔͒ of Lennard-Jones form, obtained by inversion of molecular beam differential scattering data, has been found to provide calculated transport-relaxation phenomena in good agreement with experiment, but leads to calculated second interaction virial coefficients which are significantly too low, and does not provide adequate agreement with recent microwave van der Waals spectral data. A modification of this surface to include a recent ab initio determination of the C 6 dispersion coefficient, and to bring in the virial and microwave data, gives a new potential surface that is in good agreement with all available experimental data.

Molecular reorientation of CD4in gas‐phase mixtures

“…We have previously demonstrated that the relaxation cross sections provide good discrimination between proposed intermolecular potential functions for N 2 -X, CO 2 -X and NNO-X where X D rare gas. 6,19,22,64 Comparison with the results of various reorientation models for spherical tops in liquids favor the Langevin model, the only model for which the ratio Ł J / Ł Â,2 is greater than 1. The spinlattice relaxation times that we report here can be used for applications utilizing CH 4 or CD 4 as a probe of internal spaces in molecular crystals, porous, and amorphous materials.…”

F2 dimer: Improved intermolecular potential energy surface using ab initio calculations

“…Intermolecular potentials are the most important inputs of molecular simulation and the accuracy of the dynamics computations depends on the accuracy of the IPES . Spectroscopic studies, molecular beam scattering experiments and speed of sound data are some experimental methods from which information about intermolecular potentials may be obtained. However, it is still difficult to accurately determine the potential energy surfaces of interacting molecules only from these experimental methods.…”