MCSCF+MRCI study of the interaction of Zn, Zn+ and Zn2+ with the hydrogen molecule

✍ Scribed by J.M. Martinez-Magadán; A. Ramírez-Solís; O. Novaro

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 510 KB
• Volume: 186
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)80199-8

✦ Synopsis

The Czv potential energy curves for the interaction of Zn, Zn* and Zn*+ with the hydrogen molecule were calculated at the MRCI+ MP2 level using the pseudopotential method of Durand et al. and double-c Gaussian basis sets. The 'A,, 'B, and 'B2 curvesforZn+H,, the*A,, *BJp) and2B,(d) curve~forZn++H~andthe'A,, 3Bz and 'B, curves for&?*+ H2 were studied. We first analysed the unrelaxed Hz approach to the metallic center, followed by the angle relaxation for all the complexes. We propose a model consisting of two alternative mechanisms leading to attractive interactions. All nine reactions studied are explained in the light of our model.