ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Automatic geometry optimization for molecules with d-orbitals. 5. EHT computational study of systems Pd and nH (n=1-4)

Z. Slanina

Mах-Planck-Institut fűr Chemie (Otto-Hahn-Institut), D-6500 Mainz, FRG

Abstract: The possibilities of localization of the hydrogen atoms in Pd have been studied. The calculations were carried out by the EHT method with electrostatic correction. The unit cell of Pd was modelled by means of 14 Pd atoms. It has been shown that the occlusion of two H atoms is preferable from the energetic point of view while the occlusion of three or four H atoms is somewhat less favourable. Finally, the occlusion of one H atom is the least convenient. The optimum structural parameters of localization of the H atoms in the unit cell (keeping its geometry fixed at the observed one) have been found. The calculations predict the presence of H occluded in atomic form in Pd and suggest a possibility of a few different arrangements.

Full paper in Portable Document Format: 446a841.pdf

Chemical Papers 44 (6) 841–847 (1990)