The structure-energetic characteristics of the hydrogen impurity in FCC metals Pd, Ag, Al were calculated by the method of molecular dynamics. The dependence of absorption energy on the hydrogen concentration was defined. The authors made the approbation of potentials of bond H-H which parameters have been picked up on experiment data of absorption energy and solubility and on characteristics of metal hydrogen calculated using first principle methods. It is shown that first method is preferable.

Key words: molecular dynamics, metal, hydrogen, absorption, energy of absorption, octahedral hole, tetrahedral hole.