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

CNDO Studies of Electronic Structure of PdH_x

M. Breza

Department of Chemical Physics, Faculty of Chemical Technology, Slovak Technical University, CS-812 37 Bratislava

Abstract: The highest stability of ¹[Pd₁₄]^q cluster for q = - 2 is found by nonempirical quasi-relativistic CNDO method. The quantum-chemical calculations of ¹[Pd₁₄H₂]^q clusters (q = 0, - 2) for different H-H distances indicate significant shifts of positions of energy minima for Pd-H and H-H subsystems. The dependence on q is not important.

Full paper in Portable Document Format: 466a355.pdf

Chemical Papers 46 (6) 355–359 (1992)