The diffusion coefficients and interaction viscosities for Ar in N₂ are calculated based on physical dynamics theory, by employing quantum mechanical IOSA approximation and Ar-N₂ effective interaction potential. The calculation results are in good agreement with the experimental values, and better than those of Gianturco and others. T he calculation interaction viscosity values are very close to experimental ones in the caluculation range.

In the framework of finite element approach, a new calculation scheme is proposed through combining the conventional finite element approach and the basis set expansion method in quantum chemistry. Under the new scheme, total energies in the ground states for diatom molecules Li₂, LiH, and BH are calculated on parallel computer DAWN1000. In comparison with the traditional finite element approach,it is found that the more accurate results can been obtained through the new scheme with same computational efforts.