ISSN print edition: 0366-6352
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CNDO Studies of Electronic Structure of PdHx

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)

Monday, July 26, 2021

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