RECP CALCULATIONS FOR REACTIONS OF H-2 WITH PT, OS, IR, AND RE - A SYSTEMATIC COMPARISON

Citation
O. Gropen et al., RECP CALCULATIONS FOR REACTIONS OF H-2 WITH PT, OS, IR, AND RE - A SYSTEMATIC COMPARISON, Theoretica Chimica Acta, 87(4-5), 1994, pp. 373-385
Citations number
20
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
00405744
Volume
87
Issue
4-5
Year of publication
1994
Pages
373 - 385
Database
ISI
SICI code
0040-5744(1994)87:4-5<373:RCFROH>2.0.ZU;2-9
Abstract
Relativistic effective core potential calculations have been carried o ut for the reactions of Pt, Os, Ir, and Re with H-2. The calculations demonstrate the importance of a singly occupied 6s orbital for forming a strong bond. Pt and Ir have low-lying states with such occupancy, w hereas Os and Re only attains this through a rather costly excitation. In consequence, the reaction barriers are considerably smaller for Pt and Ir than for Os and Re.