Quantum mechanical and classical calculation of the transport and relaxation properties of He⋯CO₂ complex using a new PES

Abstract

Intermolecular potential energy surface (PES) of He...CO2 van der Waals (vdW) complex was computed at RCCSD(T)/aug-cc-pvQz-BF level of theory. The obtained potential then was fitted to an exact mathematical model...

PES and transport properties of the He⋯HBr complex from kinetic theory and molecular dynamics simulations

“…In our previous studies 31,49 we showed that the contribution of the 3-body interactions is important in the calculation of the transport properties, especially at high temperatures; however, the short-range 3-body interactions have no contribution in the LJ(12,6) model. The Vashishta potential model 35 was adopted in this paper to address this deficiency of the LJ(12,6) potential model.…”

“…In summary, the scattering matrices were calculated from the close-coupling (CC) method in a wide range of energies using the PES, and energy dependent SBE cross sections then was calculated for each energy, and integrated over the considered energies in a desired temperature to obtain temperature dependent cross sections. 30,31,41…”

“…, vdW forces) or hydrogen bonds. 29 Our group has also recently reported the PESs of Ar⋯HCl 30 and He⋯CO 2 31 vdW complexes, and the transport and relaxation properties were computed by implementing different classical and quantum mechanical approaches.…”

“…Also, we could not find any experimental or calculated values for the transport properties of the He⋯HBr vdW complex in the literature; so, the obtained PES was also used to calculate the viscosity and diffusion coefficients in a wide range of temperatures using the methods developed in our previous works. 30,31…”