PES and Transport Properties for He…ZnH۲ van der Waals Complex Using Quantum andClassical Kinetic Theory Methods

In this study, the transport and relaxation properties of van der Waals complex between Zn atom andH۲ molecule have been investigated. This is done using a new potential energy surface. The results of the kinetictheory of quantum mechanics have been compared with the results of classical molecular dynamics simulations

کلیدواژه ها:

PES ، van der Waals ، MD Simulations ، Quantum mechanics ، Relaxation properties