Abstract:
The influence of representation the wave function on the results
of a computer simulation of filling fullerene molecules by
hydrogen was considered. The calculations were carried out with
the density functional method using the basis functions of the
form 6-31G, 6-31G**, SDD and LanL.2DZ in the Gaussian09 software
package. It is shown that the number of hydrogen molecules that
can freely fit into the fullerene cavity increases when using
bases with pseudopotential. The dependence of calculation results
from the type of the exchange-correlation potential in density
functional theory is more significant than the dependence on the
means of representing the wave function. Refs 14. Fig. 1.
Tables 2.